4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone

C42H50ClFN6O5 — CID 176933293

IUPAC4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone
SMILESCC(=O)N1CCCCC1.COc1cc(N2CCN(CCc3ccc(C4CCC(=O)NC4=O)c(Cl)c3)CC2)ccc1-c1ccc(F)c2[nH]c(C(=O)N(C)C)cc12
InChIInChI=1S/C35H37ClFN5O4.C7H13NO/c1-40(2)35(45)30-20-27-23(8-10-29(37)33(27)38-30)25-7-5-22(19-31(25)46-3)42-16-14-41(15-17-42)13-12-21-4-6-24(28(36)18-21)26-9-11-32(43)39-34(26)44;1-7(9)8-5-3-2-4-6-8/h4-8,10,18-20,26,38H,9,11-17H2,1-3H3,(H,39,43,44);2-6H2,1H3
InChIKeyDGBWQKMFVIVGCO-UHFFFAOYSA-N
MW773.35 g/mol
LogP6.24
Rot. Bonds8

About 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone

4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone (PubChem CID 176933293) has the molecular formula C42H50ClFN6O5 and a molecular weight of 773.35 g/mol. Its IUPAC name is 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone.

Molecular Properties

Compound Name4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone
PubChem CID176933293
Molecular FormulaC42H50ClFN6O5
Molecular Weight773.35 g/mol
Exact Mass772.35
IUPAC Name4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone
SMILESCC(=O)N1CCCCC1.COc1cc(N2CCN(CCc3ccc(C4CCC(=O)NC4=O)c(Cl)c3)CC2)ccc1-c1ccc(F)c2[nH]c(C(=O)N(C)C)cc12
InChIInChI=1S/C35H37ClFN5O4.C7H13NO/c1-40(2)35(45)30-20-27-23(8-10-29(37)33(27)38-30)25-7-5-22(19-31(25)46-3)42-16-14-41(15-17-42)13-12-21-4-6-24(28(36)18-21)26-9-11-32(43)39-34(26)44;1-7(9)8-5-3-2-4-6-8/h4-8,10,18-20,26,38H,9,11-17H2,1-3H3,(H,39,43,44);2-6H2,1H3
InChIKeyDGBWQKMFVIVGCO-UHFFFAOYSA-N
XLogP6.24
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.35
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone?
The IUPAC name of 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone (CID 176933293) is 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone.
What is the SMILES notation for 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone?
The canonical SMILES for 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone is CC(=O)N1CCCCC1.COc1cc(N2CCN(CCc3ccc(C4CCC(=O)NC4=O)c(Cl)c3)CC2)ccc1-c1ccc(F)c2[nH]c(C(=O)N(C)C)cc12.
What is the InChIKey of 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone?
The InChIKey is DGBWQKMFVIVGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN5O4.C7H13NO/c1-40(2)35(45)30-20-27-23(8-10-29(37)33(27)38-30)25-7-5-22(19-31(25)46-3)42-16-14-41(15-17-42)13-12-21-4-6-24(28(36)18-21)26-9-11-32(43)39-34(26)44;1-7(9)8-5-3-2-4-6-8/h4-8,10,18-20,26,38H,9,11-17H2,1-3H3,(H,39,43,44);2-6H2,1H3.
What are the key properties of 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone?
4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone has a molecular weight of 773.35 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide;1-piperidin-1-ylethanone is sourced from PubChem (CID 176933293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).