(3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide

C21H21N3O2 — CID 94512799

IUPAC(3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)C1
InChIInChI=1S/C21H21N3O2/c22-20(25)17-10-11-23(14-17)21(26)19-12-16-8-4-5-9-18(16)24(19)13-15-6-2-1-3-7-15/h1-9,12,17H,10-11,13-14H2,(H2,22,25)/t17-/m0/s1
InChIKeyNNDUFEPTCHQQPB-KRWDZBQOSA-N
MW347.42 g/mol
LogP2.64
Rot. Bonds4

About (3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide

(3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 94512799) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide
PubChem CID94512799
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)C1
InChIInChI=1S/C21H21N3O2/c22-20(25)17-10-11-23(14-17)21(26)19-12-16-8-4-5-9-18(16)24(19)13-15-6-2-1-3-7-15/h1-9,12,17H,10-11,13-14H2,(H2,22,25)/t17-/m0/s1
InChIKeyNNDUFEPTCHQQPB-KRWDZBQOSA-N
XLogP2.64
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-benzylindol-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 71893736
1-(1-benzylindole-2-carbonyl)pyrrolidine-2-carboxamide
CID 56726565
1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 29140119
1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one
CID 55923290
[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 164610929
[1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-(1-phenylethyl)piperidin-1-yl]methanone
CID 70799314
ethyl 4-[(1-benzylindole-2-carbonyl)amino]piperidine-1-carboxylate
CID 46491360
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride
CID 110193090
ethyl 1-(4-benzyl-2-methylfuro[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxylate
CID 3553290
1-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
CID 7249390

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide (CID 94512799) is (3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide is NC(=O)[C@H]1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is NNDUFEPTCHQQPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O2/c22-20(25)17-10-11-23(14-17)21(26)19-12-16-8-4-5-9-18(16)24(19)13-15-6-2-1-3-7-15/h1-9,12,17H,10-11,13-14H2,(H2,22,25)/t17-/m0/s1.
What are the key properties of (3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide?
(3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 94512799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).