5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

C26H34N4O3S2 — CID 42629170

IUPAC5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CNC5CCCC5)c4)cc23)CC1
InChIInChI=1S/C26H34N4O3S2/c1-2-35(32,33)30-9-7-17(8-10-30)24-15-29-25-22(24)12-18(13-23(25)26(27)31)19-11-21(34-16-19)14-28-20-5-3-4-6-20/h11-13,15-17,20,28-29H,2-10,14H2,1H3,(H2,27,31)
InChIKeyQSALSQPHGCNTSR-UHFFFAOYSA-N
MW514.72 g/mol
LogP4.56
Rot. Bonds8

About 5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (PubChem CID 42629170) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
PubChem CID42629170
Molecular FormulaC26H34N4O3S2
Molecular Weight514.72 g/mol
Exact Mass514.21
IUPAC Name5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CNC5CCCC5)c4)cc23)CC1
InChIInChI=1S/C26H34N4O3S2/c1-2-35(32,33)30-9-7-17(8-10-30)24-15-29-25-22(24)12-18(13-23(25)26(27)31)19-11-21(34-16-19)14-28-20-5-3-4-6-20/h11-13,15-17,20,28-29H,2-10,14H2,1H3,(H2,27,31)
InChIKeyQSALSQPHGCNTSR-UHFFFAOYSA-N
XLogP4.56
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (CID 42629170) is 5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CNC5CCCC5)c4)cc23)CC1.
What is the InChIKey of 5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The InChIKey is QSALSQPHGCNTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2/c1-2-35(32,33)30-9-7-17(8-10-30)24-15-29-25-22(24)12-18(13-23(25)26(27)31)19-11-21(34-16-19)14-28-20-5-3-4-6-20/h11-13,15-17,20,28-29H,2-10,14H2,1H3,(H2,27,31).
What are the key properties of 5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide has a molecular weight of 514.72 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 42629170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).