3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide

C29H36N4O2 — CID 52947731

IUPAC3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
SMILESCc1c[nH]c2cc(C(=O)N[C@@H](C(=O)N3CCC(C4CCN(C)CC4)CC3)c3ccccc3)ccc12
InChIInChI=1S/C29H36N4O2/c1-20-19-30-26-18-24(8-9-25(20)26)28(34)31-27(23-6-4-3-5-7-23)29(35)33-16-12-22(13-17-33)21-10-14-32(2)15-11-21/h3-9,18-19,21-22,27,30H,10-17H2,1-2H3,(H,31,34)/t27-/m1/s1
InChIKeyXBQIXAIMVHKUER-HHHXNRCGSA-N
MW472.63 g/mol
LogP4.53
Rot. Bonds5

About 3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide

3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide (PubChem CID 52947731) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
PubChem CID52947731
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
SMILESCc1c[nH]c2cc(C(=O)N[C@@H](C(=O)N3CCC(C4CCN(C)CC4)CC3)c3ccccc3)ccc12
InChIInChI=1S/C29H36N4O2/c1-20-19-30-26-18-24(8-9-25(20)26)28(34)31-27(23-6-4-3-5-7-23)29(35)33-16-12-22(13-17-33)21-10-14-32(2)15-11-21/h3-9,18-19,21-22,27,30H,10-17H2,1-2H3,(H,31,34)/t27-/m1/s1
InChIKeyXBQIXAIMVHKUER-HHHXNRCGSA-N
XLogP4.53
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide?
The IUPAC name of 3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide (CID 52947731) is 3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide.
What is the SMILES notation for 3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide is Cc1c[nH]c2cc(C(=O)N[C@@H](C(=O)N3CCC(C4CCN(C)CC4)CC3)c3ccccc3)ccc12.
What is the InChIKey of 3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide?
The InChIKey is XBQIXAIMVHKUER-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-20-19-30-26-18-24(8-9-25(20)26)28(34)31-27(23-6-4-3-5-7-23)29(35)33-16-12-22(13-17-33)21-10-14-32(2)15-11-21/h3-9,18-19,21-22,27,30H,10-17H2,1-2H3,(H,31,34)/t27-/m1/s1.
What are the key properties of 3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide?
3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 52947731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).