9-(cyclopropylmethoxy)-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

C35H34FN3O4 — CID 71534979

IUPAC9-(cyclopropylmethoxy)-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(cc1OCC1CC1)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C35H34FN3O4/c1-42-32-15-22-11-12-39-31(28(22)17-33(32)43-20-21-9-10-21)16-29(34(39)23-5-4-6-25(36)13-23)35(41)38-26(19-40)14-24-18-37-30-8-3-2-7-27(24)30/h2-8,13,15-18,21,26,37,40H,9-12,14,19-20H2,1H3,(H,38,41)/t26-/m1/s1
InChIKeyBEMNCWGXXXRKAK-AREMUKBSSA-N
MW579.67 g/mol
LogP6.13
Rot. Bonds10

About 9-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 71534979) has the molecular formula C35H34FN3O4 and a molecular weight of 579.67 g/mol. Its IUPAC name is 9-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 CID71534979
Molecular FormulaC35H34FN3O4
Molecular Weight579.67 g/mol
Exact Mass579.25
IUPAC Name9-(cyclopropylmethoxy)-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(cc1OCC1CC1)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C35H34FN3O4/c1-42-32-15-22-11-12-39-31(28(22)17-33(32)43-20-21-9-10-21)16-29(34(39)23-5-4-6-25(36)13-23)35(41)38-26(19-40)14-24-18-37-30-8-3-2-7-27(24)30/h2-8,13,15-18,21,26,37,40H,9-12,14,19-20H2,1H3,(H,38,41)/t26-/m1/s1
InChIKeyBEMNCWGXXXRKAK-AREMUKBSSA-N
XLogP6.13
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 71534979) is 9-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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(cc1OCC1CC1)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.
What is the InChIKey of 9-(cyclopropylmethoxy)-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 BEMNCWGXXXRKAK-AREMUKBSSA-N. The full InChI is InChI=1S/C35H34FN3O4/c1-42-32-15-22-11-12-39-31(28(22)17-33(32)43-20-21-9-10-21)16-29(34(39)23-5-4-6-25(36)13-23)35(41)38-26(19-40)14-24-18-37-30-8-3-2-7-27(24)30/h2-8,13,15-18,21,26,37,40H,9-12,14,19-20H2,1H3,(H,38,41)/t26-/m1/s1.
What are the key properties of 9-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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 579.67 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethoxy)-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 71534979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).