(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide

C31H29N3O3 — CID 153219850

IUPAC(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3cc(-c4ccco4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(O)Cc1ccccc1
InChIInChI=1S/C31H29N3O3/c35-30(18-21-6-2-1-3-7-21)34-16-4-8-28(34)31(36)32-25-13-10-22(11-14-25)27-20-24-19-23(12-15-26(24)33-27)29-9-5-17-37-29/h1-3,5-7,9-15,17,19-20,28,30,33,35H,4,8,16,18H2,(H,32,36)/t28-,30?/m0/s1
InChIKeyWNKWTIAJGQLGRG-MBCWZBCWSA-N
MW491.59 g/mol
LogP6.06
Rot. Bonds7

About (2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 153219850) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID153219850
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3cc(-c4ccco4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(O)Cc1ccccc1
InChIInChI=1S/C31H29N3O3/c35-30(18-21-6-2-1-3-7-21)34-16-4-8-28(34)31(36)32-25-13-10-22(11-14-25)27-20-24-19-23(12-15-26(24)33-27)29-9-5-17-37-29/h1-3,5-7,9-15,17,19-20,28,30,33,35H,4,8,16,18H2,(H,32,36)/t28-,30?/m0/s1
InChIKeyWNKWTIAJGQLGRG-MBCWZBCWSA-N
XLogP6.06
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide (CID 153219850) is (2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cc3cc(-c4ccco4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(O)Cc1ccccc1.
What is the InChIKey of (2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is WNKWTIAJGQLGRG-MBCWZBCWSA-N. The full InChI is InChI=1S/C31H29N3O3/c35-30(18-21-6-2-1-3-7-21)34-16-4-8-28(34)31(36)32-25-13-10-22(11-14-25)27-20-24-19-23(12-15-26(24)33-27)29-9-5-17-37-29/h1-3,5-7,9-15,17,19-20,28,30,33,35H,4,8,16,18H2,(H,32,36)/t28-,30?/m0/s1.
What are the key properties of (2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 153219850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).