N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine

C68H98ClFN4O8 — CID 171788771

IUPACN-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine
SMILESCC.CCC(=O)C(C)CCC(C)=O.CCC(C)CCn1c(C(=O)O)c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(C3=C(C)N(C)CC=C3C)c21.CCC(C)c1cccc(OCC=O)c1N(C)C=O.CCCN(C)CCC
InChIInChI=1S/C36H40ClFN2O3.C14H19NO3.C9H16O2.C7H17N.C2H6/c1-6-22(2)16-19-40-34-29(14-15-30(37)33(34)32-23(3)17-18-39(5)24(32)4)28(35(40)36(41)42)10-8-20-43-31-11-7-9-25-21-26(38)12-13-27(25)31;1-4-11(2)12-6-5-7-13(18-9-8-16)14(12)15(3)10-17;1-4-9(11)7(2)5-6-8(3)10;1-4-6-8(3)7-5-2;1-2/h7,9,11-15,17,21-22H,6,8,10,16,18-20H2,1-5H3,(H,41,42);5-8,10-11H,4,9H2,1-3H3;7H,4-6H2,1-3H3;4-7H2,1-3H3;1-2H3
InChIKeyPLSQHTPTWLSPNP-UHFFFAOYSA-N
MW1154.00 g/mol
LogP16.46
Rot. Bonds27

About N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine

N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine (PubChem CID 171788771) has the molecular formula C68H98ClFN4O8 and a molecular weight of 1154.00 g/mol. Its IUPAC name is N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine
PubChem CID171788771
Molecular FormulaC68H98ClFN4O8
Molecular Weight1154.00 g/mol
Exact Mass1152.71
IUPAC NameN-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine
SMILESCC.CCC(=O)C(C)CCC(C)=O.CCC(C)CCn1c(C(=O)O)c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(C3=C(C)N(C)CC=C3C)c21.CCC(C)c1cccc(OCC=O)c1N(C)C=O.CCCN(C)CCC
InChIInChI=1S/C36H40ClFN2O3.C14H19NO3.C9H16O2.C7H17N.C2H6/c1-6-22(2)16-19-40-34-29(14-15-30(37)33(34)32-23(3)17-18-39(5)24(32)4)28(35(40)36(41)42)10-8-20-43-31-11-7-9-25-21-26(38)12-13-27(25)31;1-4-11(2)12-6-5-7-13(18-9-8-16)14(12)15(3)10-17;1-4-9(11)7(2)5-6-8(3)10;1-4-6-8(3)7-5-2;1-2/h7,9,11-15,17,21-22H,6,8,10,16,18-20H2,1-5H3,(H,41,42);5-8,10-11H,4,9H2,1-3H3;7H,4-6H2,1-3H3;4-7H2,1-3H3;1-2H3
InChIKeyPLSQHTPTWLSPNP-UHFFFAOYSA-N
XLogP16.46
TPSA138.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.00
LogP ≤ 516.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine with MolForge

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Related Compounds

butyl (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
CID 174289789
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
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid
CID 171788604
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-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 175590107
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane
CID 166152225
ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 142591230
19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591849
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 166152340
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591246
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 171108091
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591668

Frequently Asked Questions

What is the IUPAC name of N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine?
The IUPAC name of N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine (CID 171788771) is N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine?
The canonical SMILES for N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine is CC.CCC(=O)C(C)CCC(C)=O.CCC(C)CCn1c(C(=O)O)c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(C3=C(C)N(C)CC=C3C)c21.CCC(C)c1cccc(OCC=O)c1N(C)C=O.CCCN(C)CCC.
What is the InChIKey of N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine?
The InChIKey is PLSQHTPTWLSPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClFN2O3.C14H19NO3.C9H16O2.C7H17N.C2H6/c1-6-22(2)16-19-40-34-29(14-15-30(37)33(34)32-23(3)17-18-39(5)24(32)4)28(35(40)36(41)42)10-8-20-43-31-11-7-9-25-21-26(38)12-13-27(25)31;1-4-11(2)12-6-5-7-13(18-9-8-16)14(12)15(3)10-17;1-4-9(11)7(2)5-6-8(3)10;1-4-6-8(3)7-5-2;1-2/h7,9,11-15,17,21-22H,6,8,10,16,18-20H2,1-5H3,(H,41,42);5-8,10-11H,4,9H2,1-3H3;7H,4-6H2,1-3H3;4-7H2,1-3H3;1-2H3.
What are the key properties of N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine?
N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine has a molecular weight of 1154.00 g/mol, XLogP of 16.46, 27 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 171788771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).