3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

C27H32N4O2 — CID 11442160

IUPAC3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCOc1cccc(Cn2c(C(=O)NC3CCN(C(C)C)CC3)c(C#N)c3cccc(C)c32)c1
InChIInChI=1S/C27H32N4O2/c1-18(2)30-13-11-21(12-14-30)29-27(32)26-24(16-28)23-10-5-7-19(3)25(23)31(26)17-20-8-6-9-22(15-20)33-4/h5-10,15,18,21H,11-14,17H2,1-4H3,(H,29,32)
InChIKeyZQRWCINGUCSZGO-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.48
Rot. Bonds6

About 3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (PubChem CID 11442160) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
PubChem CID11442160
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCOc1cccc(Cn2c(C(=O)NC3CCN(C(C)C)CC3)c(C#N)c3cccc(C)c32)c1
InChIInChI=1S/C27H32N4O2/c1-18(2)30-13-11-21(12-14-30)29-27(32)26-24(16-28)23-10-5-7-19(3)25(23)31(26)17-20-8-6-9-22(15-20)33-4/h5-10,15,18,21H,11-14,17H2,1-4H3,(H,29,32)
InChIKeyZQRWCINGUCSZGO-UHFFFAOYSA-N
XLogP4.48
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The IUPAC name of 3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (CID 11442160) is 3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.
What is the SMILES notation for 3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The canonical SMILES for 3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is COc1cccc(Cn2c(C(=O)NC3CCN(C(C)C)CC3)c(C#N)c3cccc(C)c32)c1.
What is the InChIKey of 3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The InChIKey is ZQRWCINGUCSZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18(2)30-13-11-21(12-14-30)29-27(32)26-24(16-28)23-10-5-7-19(3)25(23)31(26)17-20-8-6-9-22(15-20)33-4/h5-10,15,18,21H,11-14,17H2,1-4H3,(H,29,32).
What are the key properties of 3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is sourced from PubChem (CID 11442160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).