(3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid

C23H22ClN3O5 — CID 10983826

IUPAC(3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESNCc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(C(=O)O)c2c34)c(CC(=O)O)c1
InChIInChI=1S/C23H22ClN3O5/c24-15-6-12-2-3-13(21-20(12)17(9-15)27-22(21)23(31)32)7-18(28)26-16-4-1-11(10-25)5-14(16)8-19(29)30/h1,4-6,9,13,27H,2-3,7-8,10,25H2,(H,26,28)(H,29,30)(H,31,32)/t13-/m0/s1
InChIKeyIEFCEOQWXAGOBM-ZDUSSCGKSA-N
MW455.90 g/mol
LogP3.66
Rot. Bonds7

About (3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid

(3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (PubChem CID 10983826) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is (3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
PubChem CID10983826
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name(3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESNCc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(C(=O)O)c2c34)c(CC(=O)O)c1
InChIInChI=1S/C23H22ClN3O5/c24-15-6-12-2-3-13(21-20(12)17(9-15)27-22(21)23(31)32)7-18(28)26-16-4-1-11(10-25)5-14(16)8-19(29)30/h1,4-6,9,13,27H,2-3,7-8,10,25H2,(H,26,28)(H,29,30)(H,31,32)/t13-/m0/s1
InChIKeyIEFCEOQWXAGOBM-ZDUSSCGKSA-N
XLogP3.66
TPSA145.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The IUPAC name of (3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (CID 10983826) is (3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The canonical SMILES for (3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is NCc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(C(=O)O)c2c34)c(CC(=O)O)c1.
What is the InChIKey of (3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The InChIKey is IEFCEOQWXAGOBM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c24-15-6-12-2-3-13(21-20(12)17(9-15)27-22(21)23(31)32)7-18(28)26-16-4-1-11(10-25)5-14(16)8-19(29)30/h1,4-6,9,13,27H,2-3,7-8,10,25H2,(H,26,28)(H,29,30)(H,31,32)/t13-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
(3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid has a molecular weight of 455.90 g/mol, XLogP of 3.66, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(aminomethyl)-2-(carboxymethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is sourced from PubChem (CID 10983826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).