[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate

C21H25N3O2 — CID 13006034

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIInChI=1S/C21H25N3O2/c1-14-5-7-15(8-6-14)22-20(25)26-16-9-10-18-17(13-16)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
InChIKeyHSSFUESYZZQIIN-CTNGQTDRSA-N
MW351.45 g/mol
LogP3.98
Rot. Bonds2

About [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate (PubChem CID 13006034) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate
PubChem CID13006034
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIInChI=1S/C21H25N3O2/c1-14-5-7-15(8-6-14)22-20(25)26-16-9-10-18-17(13-16)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
InChIKeyHSSFUESYZZQIIN-CTNGQTDRSA-N
XLogP3.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate (CID 13006034) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1.
What is the InChIKey of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate?
The InChIKey is HSSFUESYZZQIIN-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14-5-7-15(8-6-14)22-20(25)26-16-9-10-18-17(13-16)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19-,21+/m1/s1.
What are the key properties of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate has a molecular weight of 351.45 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 13006034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).