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

C35H37FN4O4 — CID 71535269

IUPAC9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OCCN(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C35H37FN4O4/c1-39(2)13-14-44-33-19-28-22(17-32(33)43-3)11-12-40-31(28)18-29(34(40)23-7-6-8-25(36)15-23)35(42)38-26(21-41)16-24-20-37-30-10-5-4-9-27(24)30/h4-10,15,17-20,26,37,41H,11-14,16,21H2,1-3H3,(H,38,42)/t26-/m1/s1
InChIKeyRDBPNJDKKMPRHT-AREMUKBSSA-N
MW596.70 g/mol
LogP5.28
Rot. Bonds11

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

9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71535269) has the molecular formula C35H37FN4O4 and a molecular weight of 596.70 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID71535269
Molecular FormulaC35H37FN4O4
Molecular Weight596.70 g/mol
Exact Mass596.28
IUPAC Name9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OCCN(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C35H37FN4O4/c1-39(2)13-14-44-33-19-28-22(17-32(33)43-3)11-12-40-31(28)18-29(34(40)23-7-6-8-25(36)15-23)35(42)38-26(21-41)16-24-20-37-30-10-5-4-9-27(24)30/h4-10,15,17-20,26,37,41H,11-14,16,21H2,1-3H3,(H,38,42)/t26-/m1/s1
InChIKeyRDBPNJDKKMPRHT-AREMUKBSSA-N
XLogP5.28
TPSA91.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The IUPAC name of 9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71535269) is 9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.
What is the SMILES notation for 9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The canonical SMILES for 9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OCCN(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.
What is the InChIKey of 9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is RDBPNJDKKMPRHT-AREMUKBSSA-N. The full InChI is InChI=1S/C35H37FN4O4/c1-39(2)13-14-44-33-19-28-22(17-32(33)43-3)11-12-40-31(28)18-29(34(40)23-7-6-8-25(36)15-23)35(42)38-26(21-41)16-24-20-37-30-10-5-4-9-27(24)30/h4-10,15,17-20,26,37,41H,11-14,16,21H2,1-3H3,(H,38,42)/t26-/m1/s1.
What are the key properties of 9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 596.70 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethoxy]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71535269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).