(2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide

C26H30N6O — CID 70854548

IUPAC(2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(C3=CC=C(c4cnc([C@@H]5CCCN5)[nH]4)CC3)cc2c1)[C@@H]1CCCN1
InChIInChI=1S/C26H30N6O/c33-26(22-4-2-12-28-22)30-19-9-10-20-18(13-19)14-23(31-20)16-5-7-17(8-6-16)24-15-29-25(32-24)21-3-1-11-27-21/h5,7,9-10,13-15,21-22,27-28,31H,1-4,6,8,11-12H2,(H,29,32)(H,30,33)/t21-,22-/m0/s1
InChIKeyBTXOGOITALMLFB-VXKWHMMOSA-N
MW442.57 g/mol
LogP4.27
Rot. Bonds5

About (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide

(2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 70854548) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
PubChem CID70854548
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name(2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(C3=CC=C(c4cnc([C@@H]5CCCN5)[nH]4)CC3)cc2c1)[C@@H]1CCCN1
InChIInChI=1S/C26H30N6O/c33-26(22-4-2-12-28-22)30-19-9-10-20-18(13-19)14-23(31-20)16-5-7-17(8-6-16)24-15-29-25(32-24)21-3-1-11-27-21/h5,7,9-10,13-15,21-22,27-28,31H,1-4,6,8,11-12H2,(H,29,32)(H,30,33)/t21-,22-/m0/s1
InChIKeyBTXOGOITALMLFB-VXKWHMMOSA-N
XLogP4.27
TPSA97.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 68784734
(2S)-N-[4-[2-phenyl-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]pyrrolidine-2-carboxamide
CID 67501037
N-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclobutyl]pyrrolidine-2-carboxamide
CID 140686706
(2S)-N-[[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 70642413
(2S)-N-(1H-indol-5-yl)piperidine-2-carboxamide;hydrochloride
CID 119702704
(2R)-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 103813435
N-pyridin-4-ylpyrrolidine-2-carboxamide
CID 18072890
N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
CID 18073046
N-(4-cyclopentyloxy-3-fluorophenyl)pyrrolidine-2-carboxamide
CID 119336640
N-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 22034800
(2S)-N-(4-acetamidophenyl)pyrrolidine-2-carboxamide
CID 22691413
tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate
CID 141363740

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide (CID 70854548) is (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc2[nH]c(C3=CC=C(c4cnc([C@@H]5CCCN5)[nH]4)CC3)cc2c1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is BTXOGOITALMLFB-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H30N6O/c33-26(22-4-2-12-28-22)30-19-9-10-20-18(13-19)14-23(31-20)16-5-7-17(8-6-16)24-15-29-25(32-24)21-3-1-11-27-21/h5,7,9-10,13-15,21-22,27-28,31H,1-4,6,8,11-12H2,(H,29,32)(H,30,33)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 4.27, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70854548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).