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

C27H28BrN3O4 — CID 129198848

IUPAC3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCC(C)Oc1cc2c(cc1O)CCn1c-2cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1Br
InChIInChI=1S/C27H28BrN3O4/c1-15(2)35-25-12-20-16(10-24(25)33)7-8-31-23(20)11-21(26(31)28)27(34)30-18(14-32)9-17-13-29-22-6-4-3-5-19(17)22/h3-6,10-13,15,18,29,32-33H,7-9,14H2,1-2H3,(H,30,34)/t18-/m1/s1
InChIKeyOARZAUJUXOMSEJ-GOSISDBHSA-N
MW538.44 g/mol
LogP4.78
Rot. Bonds7

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

3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 129198848) has the molecular formula C27H28BrN3O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is 3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID129198848
Molecular FormulaC27H28BrN3O4
Molecular Weight538.44 g/mol
Exact Mass537.13
IUPAC Name3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCC(C)Oc1cc2c(cc1O)CCn1c-2cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1Br
InChIInChI=1S/C27H28BrN3O4/c1-15(2)35-25-12-20-16(10-24(25)33)7-8-31-23(20)11-21(26(31)28)27(34)30-18(14-32)9-17-13-29-22-6-4-3-5-19(17)22/h3-6,10-13,15,18,29,32-33H,7-9,14H2,1-2H3,(H,30,34)/t18-/m1/s1
InChIKeyOARZAUJUXOMSEJ-GOSISDBHSA-N
XLogP4.78
TPSA99.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The IUPAC name of 3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 129198848) is 3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.
What is the SMILES notation for 3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The canonical SMILES for 3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is CC(C)Oc1cc2c(cc1O)CCn1c-2cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1Br.
What is the InChIKey of 3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is OARZAUJUXOMSEJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28BrN3O4/c1-15(2)35-25-12-20-16(10-24(25)33)7-8-31-23(20)11-21(26(31)28)27(34)30-18(14-32)9-17-13-29-22-6-4-3-5-19(17)22/h3-6,10-13,15,18,29,32-33H,7-9,14H2,1-2H3,(H,30,34)/t18-/m1/s1.
What are the key properties of 3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 538.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-hydroxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 129198848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).