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

C21H20ClN3O3 — CID 10862984

IUPAC(3S)-3-[2-[4-(aminomethyl)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)cc1
InChIInChI=1S/C21H20ClN3O3/c22-14-7-12-3-4-13(19-18(12)16(9-14)25-20(19)21(27)28)8-17(26)24-15-5-1-11(10-23)2-6-15/h1-2,5-7,9,13,25H,3-4,8,10,23H2,(H,24,26)(H,27,28)/t13-/m0/s1
InChIKeyYJGFPBHTLUTDBZ-ZDUSSCGKSA-N
MW397.86 g/mol
LogP4.04
Rot. Bonds5

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

(3S)-3-[2-[4-(aminomethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (PubChem CID 10862984) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is (3S)-3-[2-[4-(aminomethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-[4-(aminomethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
PubChem CID10862984
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name(3S)-3-[2-[4-(aminomethyl)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)cc1
InChIInChI=1S/C21H20ClN3O3/c22-14-7-12-3-4-13(19-18(12)16(9-14)25-20(19)21(27)28)8-17(26)24-15-5-1-11(10-23)2-6-15/h1-2,5-7,9,13,25H,3-4,8,10,23H2,(H,24,26)(H,27,28)/t13-/m0/s1
InChIKeyYJGFPBHTLUTDBZ-ZDUSSCGKSA-N
XLogP4.04
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(aminomethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The IUPAC name of (3S)-3-[2-[4-(aminomethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (CID 10862984) is (3S)-3-[2-[4-(aminomethyl)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)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The canonical SMILES for (3S)-3-[2-[4-(aminomethyl)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)cc1.
What is the InChIKey of (3S)-3-[2-[4-(aminomethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The InChIKey is YJGFPBHTLUTDBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-14-7-12-3-4-13(19-18(12)16(9-14)25-20(19)21(27)28)8-17(26)24-15-5-1-11(10-23)2-6-15/h1-2,5-7,9,13,25H,3-4,8,10,23H2,(H,24,26)(H,27,28)/t13-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(aminomethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
(3S)-3-[2-[4-(aminomethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(aminomethyl)anilino]-2-oxoethyl]-7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is sourced from PubChem (CID 10862984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).