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

C28H33ClN4O2 — CID 52943286

IUPAC3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
SMILESCN1CCC(C2CCN(C(=O)[C@H](NC(=O)c3ccc4c(Cl)c[nH]c4c3)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H33ClN4O2/c1-32-13-9-19(10-14-32)20-11-15-33(16-12-20)28(35)26(21-5-3-2-4-6-21)31-27(34)22-7-8-23-24(29)18-30-25(23)17-22/h2-8,17-20,26,30H,9-16H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeyNBVHGDPFUVBYRI-AREMUKBSSA-N
MW493.05 g/mol
LogP4.87
Rot. Bonds5

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

3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide (PubChem CID 52943286) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
PubChem CID52943286
Molecular FormulaC28H33ClN4O2
Molecular Weight493.05 g/mol
Exact Mass492.23
IUPAC Name3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
SMILESCN1CCC(C2CCN(C(=O)[C@H](NC(=O)c3ccc4c(Cl)c[nH]c4c3)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H33ClN4O2/c1-32-13-9-19(10-14-32)20-11-15-33(16-12-20)28(35)26(21-5-3-2-4-6-21)31-27(34)22-7-8-23-24(29)18-30-25(23)17-22/h2-8,17-20,26,30H,9-16H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeyNBVHGDPFUVBYRI-AREMUKBSSA-N
XLogP4.87
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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LY-517717
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CID 3054779
Gsk983
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CID 72706059
Indole-based 6-membered lactam, 2
CID 15604675
indole-based 6-membered lactam, (R)-4a
CID 15604844

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide?
The IUPAC name of 3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide (CID 52943286) is 3-chloro-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-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide is CN1CCC(C2CCN(C(=O)[C@H](NC(=O)c3ccc4c(Cl)c[nH]c4c3)c3ccccc3)CC2)CC1.
What is the InChIKey of 3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide?
The InChIKey is NBVHGDPFUVBYRI-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c1-32-13-9-19(10-14-32)20-11-15-33(16-12-20)28(35)26(21-5-3-2-4-6-21)31-27(34)22-7-8-23-24(29)18-30-25(23)17-22/h2-8,17-20,26,30H,9-16H2,1H3,(H,31,34)/t26-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide?
3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 52943286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).