2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid

C24H21N3O3 — CID 139561815

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3cc[nH]c23)c1
InChIInChI=1S/C24H21N3O3/c25-14-15-4-3-6-16(10-15)20-12-19(11-18-8-9-26-23(18)20)24(30)27-21-7-2-1-5-17(21)13-22(28)29/h1-12,26H,13-14,25H2,(H,27,30)(H,28,29)
InChIKeyDNVVAEXOCCENLX-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.17
Rot. Bonds6

About 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561815) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid
PubChem CID139561815
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3cc[nH]c23)c1
InChIInChI=1S/C24H21N3O3/c25-14-15-4-3-6-16(10-15)20-12-19(11-18-8-9-26-23(18)20)24(30)27-21-7-2-1-5-17(21)13-22(28)29/h1-12,26H,13-14,25H2,(H,27,30)(H,28,29)
InChIKeyDNVVAEXOCCENLX-UHFFFAOYSA-N
XLogP4.17
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid (CID 139561815) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3cc[nH]c23)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid?
The InChIKey is DNVVAEXOCCENLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c25-14-15-4-3-6-16(10-15)20-12-19(11-18-8-9-26-23(18)20)24(30)27-21-7-2-1-5-17(21)13-22(28)29/h1-12,26H,13-14,25H2,(H,27,30)(H,28,29).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid has a molecular weight of 399.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indole-5-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).