1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

C29H42N4O3S — CID 159108518

IUPAC1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
SMILESCCS(C)(C)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIInChI=1S/C29H42N4O3S/c1-8-37(6,7)32-15-13-22(14-16-32)20(3)33-21(4)27(23-11-9-10-12-25(23)33)29(35)30-18-24-26(36-5)17-19(2)31-28(24)34/h9-12,17,20,22H,8,13-16,18H2,1-7H3,(H,30,35)(H,31,34)/t20-/m1/s1
InChIKeyKEEQTPSSLARZHX-HXUWFJFHSA-N
MW526.75 g/mol
LogP5.16
Rot. Bonds8

About 1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (PubChem CID 159108518) has the molecular formula C29H42N4O3S and a molecular weight of 526.75 g/mol. Its IUPAC name is 1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
PubChem CID159108518
Molecular FormulaC29H42N4O3S
Molecular Weight526.75 g/mol
Exact Mass526.30
IUPAC Name1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
SMILESCCS(C)(C)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIInChI=1S/C29H42N4O3S/c1-8-37(6,7)32-15-13-22(14-16-32)20(3)33-21(4)27(23-11-9-10-12-25(23)33)29(35)30-18-24-26(36-5)17-19(2)31-28(24)34/h9-12,17,20,22H,8,13-16,18H2,1-7H3,(H,30,35)(H,31,34)/t20-/m1/s1
InChIKeyKEEQTPSSLARZHX-HXUWFJFHSA-N
XLogP5.16
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The IUPAC name of 1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (CID 159108518) is 1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.
What is the SMILES notation for 1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The canonical SMILES for 1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is CCS(C)(C)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1.
What is the InChIKey of 1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The InChIKey is KEEQTPSSLARZHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H42N4O3S/c1-8-37(6,7)32-15-13-22(14-16-32)20(3)33-21(4)27(23-11-9-10-12-25(23)33)29(35)30-18-24-26(36-5)17-19(2)31-28(24)34/h9-12,17,20,22H,8,13-16,18H2,1-7H3,(H,30,35)(H,31,34)/t20-/m1/s1.
What are the key properties of 1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide has a molecular weight of 526.75 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[1-[ethyl(dimethyl)-λ4-sulfanyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 159108518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).