butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate

C83H132ClFN4O8 — CID 171788941

IUPACbutane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate
SMILESCC.CC.CC.CC/C=C(/C)C(=C(C)C)c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OCCC)n(CCC(C)CC)c12.CCC.CCCC.CCCCCC(C)CC.CCCN(CCC)C(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C40H49ClFNO3.C21H27N3O5.C9H20.C4H10.C3H8.3C2H6/c1-8-13-28(7)36(26(4)5)37-34(41)20-19-33-32(15-12-24-45-35-16-11-14-29-25-30(42)17-18-31(29)35)39(40(44)46-23-9-2)43(38(33)37)22-21-27(6)10-3;1-3-10-23(11-4-2)19(26)13-29-17-7-5-6-14-15(17)12-24(21(14)28)16-8-9-18(25)22-20(16)27;1-4-6-7-8-9(3)5-2;1-3-4-2;1-3-2;3*1-2/h11,13-14,16-20,25,27H,8-10,12,15,21-24H2,1-7H3;5-7,16H,3-4,8-13H2,1-2H3,(H,22,25,27);9H,4-8H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;3*1-2H3/b28-13-;;;;;;;
InChIKeyWCPLKMJQKYRQPI-OWQMVKSESA-N
MW1368.44 g/mol
LogP23.14
Rot. Bonds29

About butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate

butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate (PubChem CID 171788941) has the molecular formula C83H132ClFN4O8 and a molecular weight of 1368.44 g/mol. Its IUPAC name is butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate.

Molecular Properties

Compound Namebutane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate
PubChem CID171788941
Molecular FormulaC83H132ClFN4O8
Molecular Weight1368.44 g/mol
Exact Mass1366.97
IUPAC Namebutane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate
SMILESCC.CC.CC.CC/C=C(/C)C(=C(C)C)c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OCCC)n(CCC(C)CC)c12.CCC.CCCC.CCCCCC(C)CC.CCCN(CCC)C(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C40H49ClFNO3.C21H27N3O5.C9H20.C4H10.C3H8.3C2H6/c1-8-13-28(7)36(26(4)5)37-34(41)20-19-33-32(15-12-24-45-35-16-11-14-29-25-30(42)17-18-31(29)35)39(40(44)46-23-9-2)43(38(33)37)22-21-27(6)10-3;1-3-10-23(11-4-2)19(26)13-29-17-7-5-6-14-15(17)12-24(21(14)28)16-8-9-18(25)22-20(16)27;1-4-6-7-8-9(3)5-2;1-3-4-2;1-3-2;3*1-2/h11,13-14,16-20,25,27H,8-10,12,15,21-24H2,1-7H3;5-7,16H,3-4,8-13H2,1-2H3,(H,22,25,27);9H,4-8H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;3*1-2H3/b28-13-;;;;;;;
InChIKeyWCPLKMJQKYRQPI-OWQMVKSESA-N
XLogP23.14
TPSA136.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.44
LogP ≤ 523.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate with MolForge

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Related Compounds

3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 171789099
6-chloro-1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]-methylamino]ethyl-methylamino]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 166151646
2,2-dimethylpropanoyloxymethyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 171789056
6-chloro-1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 166151985
6-chloro-1-[2-[4-[(2S)-2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 166152661
N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
CID 166152253
methoxymethyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate;1-methoxy-3-methylpentane;3-methylhexane;2-[[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;propanal
CID 171792907
6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 171788688
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid
CID 171789026
tert-butyl 6-chloro-1-[2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152338
tert-butyl 6-chloro-1-[2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152628
tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166151711

Frequently Asked Questions

What is the IUPAC name of butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate?
The IUPAC name of butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate (CID 171788941) is butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate.
What is the SMILES notation for butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate?
The canonical SMILES for butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate is CC.CC.CC.CC/C=C(/C)C(=C(C)C)c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OCCC)n(CCC(C)CC)c12.CCC.CCCC.CCCCCC(C)CC.CCCN(CCC)C(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate?
The InChIKey is WCPLKMJQKYRQPI-OWQMVKSESA-N. The full InChI is InChI=1S/C40H49ClFNO3.C21H27N3O5.C9H20.C4H10.C3H8.3C2H6/c1-8-13-28(7)36(26(4)5)37-34(41)20-19-33-32(15-12-24-45-35-16-11-14-29-25-30(42)17-18-31(29)35)39(40(44)46-23-9-2)43(38(33)37)22-21-27(6)10-3;1-3-10-23(11-4-2)19(26)13-29-17-7-5-6-14-15(17)12-24(21(14)28)16-8-9-18(25)22-20(16)27;1-4-6-7-8-9(3)5-2;1-3-4-2;1-3-2;3*1-2/h11,13-14,16-20,25,27H,8-10,12,15,21-24H2,1-7H3;5-7,16H,3-4,8-13H2,1-2H3,(H,22,25,27);9H,4-8H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;3*1-2H3/b28-13-;;;;;;;.
What are the key properties of butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate?
butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate has a molecular weight of 1368.44 g/mol, XLogP of 23.14, 29 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate is sourced from PubChem (CID 171788941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).