[(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate

C28H31N3O2 — CID 11953524

IUPAC[(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccccc4)C2N3)cc1
InChIInChI=1S/C28H31N3O2/c1-19(2)21-9-11-22(12-10-21)29-27(32)33-23-13-14-25-24(17-23)28(3)15-16-31(26(28)30-25)18-20-7-5-4-6-8-20/h4-14,17,19,26,30H,15-16,18H2,1-3H3,(H,29,32)/t26?,28-/m0/s1
InChIKeyZYRINYOZCKHXII-RXBHZZDJSA-N
MW441.58 g/mol
LogP6.34
Rot. Bonds5

About [(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate

[(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate (PubChem CID 11953524) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
PubChem CID11953524
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name[(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccccc4)C2N3)cc1
InChIInChI=1S/C28H31N3O2/c1-19(2)21-9-11-22(12-10-21)29-27(32)33-23-13-14-25-24(17-23)28(3)15-16-31(26(28)30-25)18-20-7-5-4-6-8-20/h4-14,17,19,26,30H,15-16,18H2,1-3H3,(H,29,32)/t26?,28-/m0/s1
InChIKeyZYRINYOZCKHXII-RXBHZZDJSA-N
XLogP6.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(8bS)-3,8b-dimethyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10245631
[(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
CID 46880287
[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10024747
8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid
CID 123918770
tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
CID 123307839
(4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl) N-(4-propan-2-ylphenyl)carbamate
CID 609285
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-phenylmethoxyphenyl)carbamate
CID 10503416
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-(4-propan-2-ylphenyl)carbamate
CID 138672261
[(8bR)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
CID 23645295
[(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate
CID 46234128
(1-phenyl-2,3-dihydroindol-5-yl) N-(4-propan-2-ylphenyl)carbamate
CID 86659883
[(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate
CID 46880681

Frequently Asked Questions

What is the IUPAC name of [(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate?
The IUPAC name of [(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate (CID 11953524) is [(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate.
What is the SMILES notation for [(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate?
The canonical SMILES for [(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate is CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccccc4)C2N3)cc1.
What is the InChIKey of [(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate?
The InChIKey is ZYRINYOZCKHXII-RXBHZZDJSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-19(2)21-9-11-22(12-10-21)29-27(32)33-23-13-14-25-24(17-23)28(3)15-16-31(26(28)30-25)18-20-7-5-4-6-8-20/h4-14,17,19,26,30H,15-16,18H2,1-3H3,(H,29,32)/t26?,28-/m0/s1.
What are the key properties of [(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate?
[(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 441.58 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 11953524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).