5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

C29H40N4O3S — CID 74830292

IUPAC5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(CNC(C)C(C)(C)C)c4)cc23)CC1
InChIInChI=1S/C29H40N4O3S/c1-6-37(35,36)33-12-10-21(11-13-33)26-18-32-27-24(26)15-23(16-25(27)28(30)34)22-9-7-8-20(14-22)17-31-19(2)29(3,4)5/h7-9,14-16,18-19,21,31-32H,6,10-13,17H2,1-5H3,(H2,30,34)
InChIKeyFHKOSCXJAZJUTR-UHFFFAOYSA-N
MW524.73 g/mol
LogP4.99
Rot. Bonds8

About 5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (PubChem CID 74830292) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is 5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
PubChem CID74830292
Molecular FormulaC29H40N4O3S
Molecular Weight524.73 g/mol
Exact Mass524.28
IUPAC Name5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(CNC(C)C(C)(C)C)c4)cc23)CC1
InChIInChI=1S/C29H40N4O3S/c1-6-37(35,36)33-12-10-21(11-13-33)26-18-32-27-24(26)15-23(16-25(27)28(30)34)22-9-7-8-20(14-22)17-31-19(2)29(3,4)5/h7-9,14-16,18-19,21,31-32H,6,10-13,17H2,1-5H3,(H2,30,34)
InChIKeyFHKOSCXJAZJUTR-UHFFFAOYSA-N
XLogP4.99
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (CID 74830292) is 5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(CNC(C)C(C)(C)C)c4)cc23)CC1.
What is the InChIKey of 5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The InChIKey is FHKOSCXJAZJUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3S/c1-6-37(35,36)33-12-10-21(11-13-33)26-18-32-27-24(26)15-23(16-25(27)28(30)34)22-9-7-8-20(14-22)17-31-19(2)29(3,4)5/h7-9,14-16,18-19,21,31-32H,6,10-13,17H2,1-5H3,(H2,30,34).
What are the key properties of 5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide has a molecular weight of 524.73 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 74830292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).