N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide

C22H27N5O — CID 91922950

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccn2)C[C@H]1NC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H27N5O/c1-26(2)12-16-13-27(14-17-7-5-6-10-23-17)15-21(16)25-22(28)19-11-24-20-9-4-3-8-18(19)20/h3-11,16,21,24H,12-15H2,1-2H3,(H,25,28)/t16-,21-/m1/s1
InChIKeyNTNZONHKMWKNJG-IIBYNOLFSA-N
MW377.49 g/mol
LogP2.35
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide (PubChem CID 91922950) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
PubChem CID91922950
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccn2)C[C@H]1NC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H27N5O/c1-26(2)12-16-13-27(14-17-7-5-6-10-23-17)15-21(16)25-22(28)19-11-24-20-9-4-3-8-18(19)20/h3-11,16,21,24H,12-15H2,1-2H3,(H,25,28)/t16-,21-/m1/s1
InChIKeyNTNZONHKMWKNJG-IIBYNOLFSA-N
XLogP2.35
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide (CID 91922950) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide is CN(C)C[C@@H]1CN(Cc2ccccn2)C[C@H]1NC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide?
The InChIKey is NTNZONHKMWKNJG-IIBYNOLFSA-N. The full InChI is InChI=1S/C22H27N5O/c1-26(2)12-16-13-27(14-17-7-5-6-10-23-17)15-21(16)25-22(28)19-11-24-20-9-4-3-8-18(19)20/h3-11,16,21,24H,12-15H2,1-2H3,(H,25,28)/t16-,21-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carboxamide is sourced from PubChem (CID 91922950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).