3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide

C34H33FN4O4 — CID 71535836

IUPAC3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide
SMILESCOc1cc2c(cc1C(=O)N(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C34H33FN4O4/c1-38(2)34(42)27-16-26-20(15-31(27)43-3)11-12-39-30(26)17-28(32(39)21-7-6-8-23(35)13-21)33(41)37-24(19-40)14-22-18-36-29-10-5-4-9-25(22)29/h4-10,13,15-18,24,36,40H,11-12,14,19H2,1-3H3,(H,37,41)/t24-/m1/s1
InChIKeyUNPKXBGPDZIFGC-XMMPIXPASA-N
MW580.66 g/mol
LogP5.04
Rot. Bonds8

About 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide

3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide (PubChem CID 71535836) has the molecular formula C34H33FN4O4 and a molecular weight of 580.66 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide
PubChem CID71535836
Molecular FormulaC34H33FN4O4
Molecular Weight580.66 g/mol
Exact Mass580.25
IUPAC Name3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide
SMILESCOc1cc2c(cc1C(=O)N(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C34H33FN4O4/c1-38(2)34(42)27-16-26-20(15-31(27)43-3)11-12-39-30(26)17-28(32(39)21-7-6-8-23(35)13-21)33(41)37-24(19-40)14-22-18-36-29-10-5-4-9-25(22)29/h4-10,13,15-18,24,36,40H,11-12,14,19H2,1-3H3,(H,37,41)/t24-/m1/s1
InChIKeyUNPKXBGPDZIFGC-XMMPIXPASA-N
XLogP5.04
TPSA99.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide?
The IUPAC name of 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide (CID 71535836) is 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide is COc1cc2c(cc1C(=O)N(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.
What is the InChIKey of 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide?
The InChIKey is UNPKXBGPDZIFGC-XMMPIXPASA-N. The full InChI is InChI=1S/C34H33FN4O4/c1-38(2)34(42)27-16-26-20(15-31(27)43-3)11-12-39-30(26)17-28(32(39)21-7-6-8-23(35)13-21)33(41)37-24(19-40)14-22-18-36-29-10-5-4-9-25(22)29/h4-10,13,15-18,24,36,40H,11-12,14,19H2,1-3H3,(H,37,41)/t24-/m1/s1.
What are the key properties of 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide?
3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide has a molecular weight of 580.66 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide is sourced from PubChem (CID 71535836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).