1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide

C30H31FN4O3 — CID 83288367

IUPAC1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)cc(C(=O)NCCN2CCOCC2)n3Cc2cccc(F)c2)cc1
InChIInChI=1S/C30H31FN4O3/c1-21-5-7-23(8-6-21)29(36)33-26-9-10-27-24(18-26)19-28(35(27)20-22-3-2-4-25(31)17-22)30(37)32-11-12-34-13-15-38-16-14-34/h2-10,17-19H,11-16,20H2,1H3,(H,32,37)(H,33,36)
InChIKeyHHKAQRIFPORMHL-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.45
Rot. Bonds8

About 1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide

1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide (PubChem CID 83288367) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
PubChem CID83288367
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Name1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)cc(C(=O)NCCN2CCOCC2)n3Cc2cccc(F)c2)cc1
InChIInChI=1S/C30H31FN4O3/c1-21-5-7-23(8-6-21)29(36)33-26-9-10-27-24(18-26)19-28(35(27)20-22-3-2-4-25(31)17-22)30(37)32-11-12-34-13-15-38-16-14-34/h2-10,17-19H,11-16,20H2,1H3,(H,32,37)(H,33,36)
InChIKeyHHKAQRIFPORMHL-UHFFFAOYSA-N
XLogP4.45
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide (CID 83288367) is 1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide is Cc1ccc(C(=O)Nc2ccc3c(c2)cc(C(=O)NCCN2CCOCC2)n3Cc2cccc(F)c2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide?
The InChIKey is HHKAQRIFPORMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-21-5-7-23(8-6-21)29(36)33-26-9-10-27-24(18-26)19-28(35(27)20-22-3-2-4-25(31)17-22)30(37)32-11-12-34-13-15-38-16-14-34/h2-10,17-19H,11-16,20H2,1H3,(H,32,37)(H,33,36).
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide?
1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)indole-2-carboxamide is sourced from PubChem (CID 83288367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).