(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide

C30H31FN4O3 — CID 93120210

IUPAC(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCN1CCCC1
InChIInChI=1S/C30H31FN4O3/c31-24-10-8-23(9-11-24)26(19-30(36)32-14-17-33-15-4-5-16-33)28-21-34(20-22-6-2-1-3-7-22)29-13-12-25(35(37)38)18-27(28)29/h1-3,6-13,18,21,26H,4-5,14-17,19-20H2,(H,32,36)/t26-/m0/s1
InChIKeyNZOFNYLWVYTALK-SANMLTNESA-N
MW514.60 g/mol
LogP5.47
Rot. Bonds10

About (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 93120210) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID93120210
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Name(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCN1CCCC1
InChIInChI=1S/C30H31FN4O3/c31-24-10-8-23(9-11-24)26(19-30(36)32-14-17-33-15-4-5-16-33)28-21-34(20-22-6-2-1-3-7-22)29-13-12-25(35(37)38)18-27(28)29/h1-3,6-13,18,21,26H,4-5,14-17,19-20H2,(H,32,36)/t26-/m0/s1
InChIKeyNZOFNYLWVYTALK-SANMLTNESA-N
XLogP5.47
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 93120215
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
CID 93120202
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
CID 93120205
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98443328
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 93120180
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 42801417
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 93120140
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 42801418
3-(4-fluorophenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 91635094
(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93120246
3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 42801425
(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 98437111

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 93120210) is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide is O=C(C[C@@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCN1CCCC1.
What is the InChIKey of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is NZOFNYLWVYTALK-SANMLTNESA-N. The full InChI is InChI=1S/C30H31FN4O3/c31-24-10-8-23(9-11-24)26(19-30(36)32-14-17-33-15-4-5-16-33)28-21-34(20-22-6-2-1-3-7-22)29-13-12-25(35(37)38)18-27(28)29/h1-3,6-13,18,21,26H,4-5,14-17,19-20H2,(H,32,36)/t26-/m0/s1.
What are the key properties of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 514.60 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 93120210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).