2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid

C34H28ClN3O3 — CID 18917516

IUPAC2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid
SMILESNCCc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3-c3ccccc3C(=O)O)cc1Cl)C2
InChIInChI=1S/C34H28ClN3O3/c35-31-19-22(26-8-2-3-9-27(26)28-10-4-5-11-29(28)34(40)41)13-16-30(31)33(39)38-21-25-15-14-24(17-18-36)37(25)20-23-7-1-6-12-32(23)38/h1-16,19H,17-18,20-21,36H2,(H,40,41)
InChIKeyYSAJQTBAUULYSA-UHFFFAOYSA-N
MW562.07 g/mol
LogP6.88
Rot. Bonds6

About 2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid

2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid (PubChem CID 18917516) has the molecular formula C34H28ClN3O3 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid
PubChem CID18917516
Molecular FormulaC34H28ClN3O3
Molecular Weight562.07 g/mol
Exact Mass561.18
IUPAC Name2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid
SMILESNCCc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3-c3ccccc3C(=O)O)cc1Cl)C2
InChIInChI=1S/C34H28ClN3O3/c35-31-19-22(26-8-2-3-9-27(26)28-10-4-5-11-29(28)34(40)41)13-16-30(31)33(39)38-21-25-15-14-24(17-18-36)37(25)20-23-7-1-6-12-32(23)38/h1-16,19H,17-18,20-21,36H2,(H,40,41)
InChIKeyYSAJQTBAUULYSA-UHFFFAOYSA-N
XLogP6.88
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid (CID 18917516) is 2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid is NCCc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3-c3ccccc3C(=O)O)cc1Cl)C2.
What is the InChIKey of 2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid?
The InChIKey is YSAJQTBAUULYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN3O3/c35-31-19-22(26-8-2-3-9-27(26)28-10-4-5-11-29(28)34(40)41)13-16-30(31)33(39)38-21-25-15-14-24(17-18-36)37(25)20-23-7-1-6-12-32(23)38/h1-16,19H,17-18,20-21,36H2,(H,40,41).
What are the key properties of 2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid?
2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid has a molecular weight of 562.07 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid is sourced from PubChem (CID 18917516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).