2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

C35H31N5O3 — CID 153498777

IUPAC2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCn1ccnc1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(OC2CC2)c1
InChIInChI=1S/C35H31N5O3/c1-39-17-16-36-33(39)25-12-15-27(31(18-25)43-26-13-14-26)30-19-28-29(35(41)42)20-37-34(32(28)38-30)40(21-23-8-4-2-5-9-23)22-24-10-6-3-7-11-24/h2-12,15-20,26,38H,13-14,21-22H2,1H3,(H,41,42)
InChIKeyLDJUYHRXBISPBF-UHFFFAOYSA-N
MW569.67 g/mol
LogP7.08
Rot. Bonds10

About 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (PubChem CID 153498777) has the molecular formula C35H31N5O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
PubChem CID153498777
Molecular FormulaC35H31N5O3
Molecular Weight569.67 g/mol
Exact Mass569.24
IUPAC Name2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCn1ccnc1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(OC2CC2)c1
InChIInChI=1S/C35H31N5O3/c1-39-17-16-36-33(39)25-12-15-27(31(18-25)43-26-13-14-26)30-19-28-29(35(41)42)20-37-34(32(28)38-30)40(21-23-8-4-2-5-9-23)22-24-10-6-3-7-11-24/h2-12,15-20,26,38H,13-14,21-22H2,1H3,(H,41,42)
InChIKeyLDJUYHRXBISPBF-UHFFFAOYSA-N
XLogP7.08
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (CID 153498777) is 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is Cn1ccnc1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(OC2CC2)c1.
What is the InChIKey of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The InChIKey is LDJUYHRXBISPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O3/c1-39-17-16-36-33(39)25-12-15-27(31(18-25)43-26-13-14-26)30-19-28-29(35(41)42)20-37-34(32(28)38-30)40(21-23-8-4-2-5-9-23)22-24-10-6-3-7-11-24/h2-12,15-20,26,38H,13-14,21-22H2,1H3,(H,41,42).
What are the key properties of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid has a molecular weight of 569.67 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 153498777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).