9-(cyclopentylmethoxy)-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

C37H38FN3O4 — CID 71534978

IUPAC9-(cyclopentylmethoxy)-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(cc1OCC1CCCC1)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C37H38FN3O4/c1-44-34-17-24-13-14-41-33(30(24)19-35(34)45-22-23-7-2-3-8-23)18-31(36(41)25-9-6-10-27(38)15-25)37(43)40-28(21-42)16-26-20-39-32-12-5-4-11-29(26)32/h4-6,9-12,15,17-20,23,28,39,42H,2-3,7-8,13-14,16,21-22H2,1H3,(H,40,43)/t28-/m1/s1
InChIKeyOWTXJKWEOUHKHE-MUUNZHRXSA-N
MW607.73 g/mol
LogP6.91
Rot. Bonds10

About 9-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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 71534978) has the molecular formula C37H38FN3O4 and a molecular weight of 607.73 g/mol. Its IUPAC name is 9-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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 CID71534978
Molecular FormulaC37H38FN3O4
Molecular Weight607.73 g/mol
Exact Mass607.28
IUPAC Name9-(cyclopentylmethoxy)-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(cc1OCC1CCCC1)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C37H38FN3O4/c1-44-34-17-24-13-14-41-33(30(24)19-35(34)45-22-23-7-2-3-8-23)18-31(36(41)25-9-6-10-27(38)15-25)37(43)40-28(21-42)16-26-20-39-32-12-5-4-11-29(26)32/h4-6,9-12,15,17-20,23,28,39,42H,2-3,7-8,13-14,16,21-22H2,1H3,(H,40,43)/t28-/m1/s1
InChIKeyOWTXJKWEOUHKHE-MUUNZHRXSA-N
XLogP6.91
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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 71534978) is 9-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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(cc1OCC1CCCC1)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.
What is the InChIKey of 9-(cyclopentylmethoxy)-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 OWTXJKWEOUHKHE-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H38FN3O4/c1-44-34-17-24-13-14-41-33(30(24)19-35(34)45-22-23-7-2-3-8-23)18-31(36(41)25-9-6-10-27(38)15-25)37(43)40-28(21-42)16-26-20-39-32-12-5-4-11-29(26)32/h4-6,9-12,15,17-20,23,28,39,42H,2-3,7-8,13-14,16,21-22H2,1H3,(H,40,43)/t28-/m1/s1.
What are the key properties of 9-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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 607.73 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopentylmethoxy)-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 71534978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).