[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate

C21H33N3O2 — CID 22842126

IUPAC[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)N(C)[C@@H]1N(C)CC[C@]21C
InChIInChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-17-18(15-16)24(4)19-21(17,2)12-14-23(19)3/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m0/s1
InChIKeyBSBHQZUWPQYXPV-PZJWPPBQSA-N
MW359.51 g/mol
LogP4.11
Rot. Bonds7

About [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate

[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate (PubChem CID 22842126) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate.

Molecular Properties

Compound Name[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate
PubChem CID22842126
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)N(C)[C@@H]1N(C)CC[C@]21C
InChIInChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-17-18(15-16)24(4)19-21(17,2)12-14-23(19)3/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m0/s1
InChIKeyBSBHQZUWPQYXPV-PZJWPPBQSA-N
XLogP4.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate?
The IUPAC name of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate (CID 22842126) is [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate.
What is the SMILES notation for [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate?
The canonical SMILES for [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2c(c1)N(C)[C@@H]1N(C)CC[C@]21C.
What is the InChIKey of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate?
The InChIKey is BSBHQZUWPQYXPV-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-17-18(15-16)24(4)19-21(17,2)12-14-23(19)3/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m0/s1.
What are the key properties of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate?
[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate has a molecular weight of 359.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-heptylcarbamate is sourced from PubChem (CID 22842126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).