[(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate

C22H25N3O2 — CID 70688507

IUPAC[(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
SMILESC=CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIInChI=1S/C22H25N3O2/c1-4-12-22-13-14-24(2)20(22)25(3)19-11-10-17(15-18(19)22)27-21(26)23-16-8-6-5-7-9-16/h4-11,15,20H,1,12-14H2,2-3H3,(H,23,26)/t20-,22-/m1/s1
InChIKeyTUYVEBCAXRVGSI-IFMALSPDSA-N
MW363.46 g/mol
LogP4.22
Rot. Bonds4

About [(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate

[(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate (PubChem CID 70688507) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
PubChem CID70688507
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name[(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
SMILESC=CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIInChI=1S/C22H25N3O2/c1-4-12-22-13-14-24(2)20(22)25(3)19-11-10-17(15-18(19)22)27-21(26)23-16-8-6-5-7-9-16/h4-11,15,20H,1,12-14H2,2-3H3,(H,23,26)/t20-,22-/m1/s1
InChIKeyTUYVEBCAXRVGSI-IFMALSPDSA-N
XLogP4.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-phenylmethoxyphenyl)carbamate
CID 10503416
[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10024747
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate
CID 46880535
(E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal
CID 101173198
[(8bS)-3,8b-dimethyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10245631
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,6-dimethylphenyl)carbamate
CID 14349781
[(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)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 14107712
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-ethylcarbamate
CID 11392125
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate
CID 67752995
[(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
(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 122231230

Frequently Asked Questions

What is the IUPAC name of [(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate?
The IUPAC name of [(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate (CID 70688507) is [(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate.
What is the SMILES notation for [(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate?
The canonical SMILES for [(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate is C=CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12.
What is the InChIKey of [(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate?
The InChIKey is TUYVEBCAXRVGSI-IFMALSPDSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-12-22-13-14-24(2)20(22)25(3)19-11-10-17(15-18(19)22)27-21(26)23-16-8-6-5-7-9-16/h4-11,15,20H,1,12-14H2,2-3H3,(H,23,26)/t20-,22-/m1/s1.
What are the key properties of [(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate?
[(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate has a molecular weight of 363.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate is sourced from PubChem (CID 70688507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).