3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane

C30H36BrN3O4 — CID 144556828

IUPAC3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane
SMILESCC.COc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(Br)n1CC2
InChIInChI=1S/C28H30BrN3O4.C2H6/c1-16(2)36-26-13-21-17(11-25(26)35-3)8-9-32-24(21)12-22(27(32)29)28(34)31-19(15-33)10-18-14-30-23-7-5-4-6-20(18)23;1-2/h4-7,11-14,16,19,30,33H,8-10,15H2,1-3H3,(H,31,34);1-2H3/t19-;/m1./s1
InChIKeyKHMVCSSKWUMHIK-FSRHSHDFSA-N
MW582.54 g/mol
LogP6.11
Rot. Bonds8

About 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane

3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane (PubChem CID 144556828) has the molecular formula C30H36BrN3O4 and a molecular weight of 582.54 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane.

Molecular Properties

Compound Name3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane
PubChem CID144556828
Molecular FormulaC30H36BrN3O4
Molecular Weight582.54 g/mol
Exact Mass581.19
IUPAC Name3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane
SMILESCC.COc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(Br)n1CC2
InChIInChI=1S/C28H30BrN3O4.C2H6/c1-16(2)36-26-13-21-17(11-25(26)35-3)8-9-32-24(21)12-22(27(32)29)28(34)31-19(15-33)10-18-14-30-23-7-5-4-6-20(18)23;1-2/h4-7,11-14,16,19,30,33H,8-10,15H2,1-3H3,(H,31,34);1-2H3/t19-;/m1./s1
InChIKeyKHMVCSSKWUMHIK-FSRHSHDFSA-N
XLogP6.11
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-N-[(2R)-1-[benzyl(methyl)amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 44306210
2-bromo-N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 137643914
N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]-2-methylbenzamide
CID 137645609
4-bromo-N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 137650130
3-bromo-N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 137650704
[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 139399440
[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 139399458
1H-indol-3-yl-(5-methoxy-1'-methyl-6-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 134806785
N-[2-(1H-indol-3-yl)ethyl]-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide
CID 42594423
N-[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 44214314
N-[4-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]phenyl]-1H-indole-3-carboxamide
CID 172461617
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone
CID 25347255

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane?
The IUPAC name of 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane (CID 144556828) is 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane.
What is the SMILES notation for 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane?
The canonical SMILES for 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane is CC.COc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(Br)n1CC2.
What is the InChIKey of 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane?
The InChIKey is KHMVCSSKWUMHIK-FSRHSHDFSA-N. The full InChI is InChI=1S/C28H30BrN3O4.C2H6/c1-16(2)36-26-13-21-17(11-25(26)35-3)8-9-32-24(21)12-22(27(32)29)28(34)31-19(15-33)10-18-14-30-23-7-5-4-6-20(18)23;1-2/h4-7,11-14,16,19,30,33H,8-10,15H2,1-3H3,(H,31,34);1-2H3/t19-;/m1./s1.
What are the key properties of 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane?
3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane has a molecular weight of 582.54 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide;ethane is sourced from PubChem (CID 144556828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).