3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

C24H27FN4O3 — CID 90488529

IUPAC3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1ccc(F)c(C(CC(=O)NCCN2CCCC2)c2c[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C24H27FN4O3/c1-16-4-6-22(25)19(12-16)18(14-24(30)26-8-11-28-9-2-3-10-28)21-15-27-23-7-5-17(29(31)32)13-20(21)23/h4-7,12-13,15,18,27H,2-3,8-11,14H2,1H3,(H,26,30)
InChIKeyRCTHNLGZTMNRMJ-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.26
Rot. Bonds8

About 3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 90488529) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID90488529
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1ccc(F)c(C(CC(=O)NCCN2CCCC2)c2c[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C24H27FN4O3/c1-16-4-6-22(25)19(12-16)18(14-24(30)26-8-11-28-9-2-3-10-28)21-15-27-23-7-5-17(29(31)32)13-20(21)23/h4-7,12-13,15,18,27H,2-3,8-11,14H2,1H3,(H,26,30)
InChIKeyRCTHNLGZTMNRMJ-UHFFFAOYSA-N
XLogP4.26
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(4-fluorophenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 91635094
(3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide
CID 98444535
3-(5-chloro-1H-indol-3-yl)-3-(2-fluoro-5-methylphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 83287451
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 93120210
3-(7-ethyl-1H-indol-3-yl)-3-(2-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 91635109
3-(2,4-dimethylphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 42804479
3-(3-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 42778001
3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 46132436
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42802261
(3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
CID 93122634
N-hydroxy-7,7-bis(5-nitro-1H-indol-3-yl)heptanamide
CID 45269423
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 42804840

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 90488529) is 3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1ccc(F)c(C(CC(=O)NCCN2CCCC2)c2c[nH]c3ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of 3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is RCTHNLGZTMNRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-16-4-6-22(25)19(12-16)18(14-24(30)26-8-11-28-9-2-3-10-28)21-15-27-23-7-5-17(29(31)32)13-20(21)23/h4-7,12-13,15,18,27H,2-3,8-11,14H2,1H3,(H,26,30).
What are the key properties of 3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 438.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methylphenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 90488529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).