3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide

C32H31N5O2 — CID 69109847

IUPAC3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide
SMILESCc1cc2cc(NC(=O)C(Cc3ccc(CN)cc3)NC(=O)Nc3ccc(-c4ccccc4)cc3)ccc2[nH]1
InChIInChI=1S/C32H31N5O2/c1-21-17-26-19-28(15-16-29(26)34-21)35-31(38)30(18-22-7-9-23(20-33)10-8-22)37-32(39)36-27-13-11-25(12-14-27)24-5-3-2-4-6-24/h2-17,19,30,34H,18,20,33H2,1H3,(H,35,38)(H2,36,37,39)
InChIKeyTZTBVNLZHVXXOF-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.97
Rot. Bonds8

About 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide

3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide (PubChem CID 69109847) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide
PubChem CID69109847
Molecular FormulaC32H31N5O2
Molecular Weight517.63 g/mol
Exact Mass517.25
IUPAC Name3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide
SMILESCc1cc2cc(NC(=O)C(Cc3ccc(CN)cc3)NC(=O)Nc3ccc(-c4ccccc4)cc3)ccc2[nH]1
InChIInChI=1S/C32H31N5O2/c1-21-17-26-19-28(15-16-29(26)34-21)35-31(38)30(18-22-7-9-23(20-33)10-8-22)37-32(39)36-27-13-11-25(12-14-27)24-5-3-2-4-6-24/h2-17,19,30,34H,18,20,33H2,1H3,(H,35,38)(H2,36,37,39)
InChIKeyTZTBVNLZHVXXOF-UHFFFAOYSA-N
XLogP5.97
TPSA112.04 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide with MolForge

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Related Compounds

(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-pyridin-4-ylpropanamide
CID 10248837
5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395749
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395748
(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
N'-[(1S)-2-hydroxy-1-phenylethyl]-N-(2-methyl-1H-indol-5-yl)oxamide
CID 111798651
5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid
CID 174951191
[3-(2-methyl-1H-indol-5-yl)phenyl]methanamine
CID 116996249
1-[4-(aminomethyl)phenyl]-3-(1-phenylpropyl)urea
CID 62306433
2-[3-(hydroxymethyl)phenoxy]-N-(2-methyl-1H-indol-5-yl)propanamide
CID 109388875
2-acetamido-3-methyl-N-(2-methyl-1H-indol-5-yl)butanamide
CID 86929104
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
N-(2-methyl-1H-indol-5-yl)-2-(2-phenylphenoxy)acetamide
CID 71897550

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide (CID 69109847) is 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide is Cc1cc2cc(NC(=O)C(Cc3ccc(CN)cc3)NC(=O)Nc3ccc(-c4ccccc4)cc3)ccc2[nH]1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide?
The InChIKey is TZTBVNLZHVXXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-21-17-26-19-28(15-16-29(26)34-21)35-31(38)30(18-22-7-9-23(20-33)10-8-22)37-32(39)36-27-13-11-25(12-14-27)24-5-3-2-4-6-24/h2-17,19,30,34H,18,20,33H2,1H3,(H,35,38)(H2,36,37,39).
What are the key properties of 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide?
3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide has a molecular weight of 517.63 g/mol, XLogP of 5.97, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-N-(2-methyl-1H-indol-5-yl)-2-[(4-phenylphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 69109847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).