2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid

C25H31N3O3 — CID 165112680

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid
SMILESCC1CNC2CC(C(=O)Nc3ccccc3CC(=O)O)CC(c3cccc(CN)c3)C12
InChIInChI=1S/C25H31N3O3/c1-15-14-27-22-11-19(10-20(24(15)22)17-7-4-5-16(9-17)13-26)25(31)28-21-8-3-2-6-18(21)12-23(29)30/h2-9,15,19-20,22,24,27H,10-14,26H2,1H3,(H,28,31)(H,29,30)
InChIKeyHOGRFEDKTNOWPM-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.13
Rot. Bonds6

About 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid (PubChem CID 165112680) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid
PubChem CID165112680
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid
SMILESCC1CNC2CC(C(=O)Nc3ccccc3CC(=O)O)CC(c3cccc(CN)c3)C12
InChIInChI=1S/C25H31N3O3/c1-15-14-27-22-11-19(10-20(24(15)22)17-7-4-5-16(9-17)13-26)25(31)28-21-8-3-2-6-18(21)12-23(29)30/h2-9,15,19-20,22,24,27H,10-14,26H2,1H3,(H,28,31)(H,29,30)
InChIKeyHOGRFEDKTNOWPM-UHFFFAOYSA-N
XLogP3.13
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[3-[3-(Aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
CID 90480064
Indoline-3-carboxylic acid
CID 19697631
3-[3-[[2-Cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
CID 155546635
2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid
CID 139562009
2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid
CID 165112676
2,3-dihydro-1H-indole-3-carboxylic acid hydrochloride
CID 71720965
2-(5-Cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid
CID 15957474
2-(1-Propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid
CID 15957475
2-(5,7-Difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid
CID 15957477
2-[2-(2-Methyl-6-propan-2-ylanilino)phenyl]acetic acid
CID 44451431
sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
CID 44585344
1-[[2-(2-oxo-6-phenyl-3H-indol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 178316465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid (CID 165112680) is 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid is CC1CNC2CC(C(=O)Nc3ccccc3CC(=O)O)CC(c3cccc(CN)c3)C12.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid?
The InChIKey is HOGRFEDKTNOWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-15-14-27-22-11-19(10-20(24(15)22)17-7-4-5-16(9-17)13-26)25(31)28-21-8-3-2-6-18(21)12-23(29)30/h2-9,15,19-20,22,24,27H,10-14,26H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid has a molecular weight of 421.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 165112680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).