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

C21H26N3O3+ — CID 10067609

IUPAC[(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate
SMILESCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)(O)[C@@H]1N2C
InChIInChI=1S/C21H25N3O3/c1-14-7-5-6-8-17(14)22-20(25)27-15-9-10-18-16(13-15)21(2)11-12-24(4,26)19(21)23(18)3/h5-10,13,19,26H,11-12H2,1-4H3/p+1/t19-,21-,24+/m0/s1
InChIKeyLMOGTSBPJOKDHW-ZCVJKFOLSA-O
MW368.46 g/mol
LogP3.88
Rot. Bonds2

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

[(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate (PubChem CID 10067609) has the molecular formula C21H26N3O3+ and a molecular weight of 368.46 g/mol. Its IUPAC name is [(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate.

Molecular Properties

Compound Name[(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate
PubChem CID10067609
Molecular FormulaC21H26N3O3+
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name[(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate
SMILESCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)(O)[C@@H]1N2C
InChIInChI=1S/C21H25N3O3/c1-14-7-5-6-8-17(14)22-20(25)27-15-9-10-18-16(13-15)21(2)11-12-24(4,26)19(21)23(18)3/h5-10,13,19,26H,11-12H2,1-4H3/p+1/t19-,21-,24+/m0/s1
InChIKeyLMOGTSBPJOKDHW-ZCVJKFOLSA-O
XLogP3.88
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate?
The IUPAC name of [(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate (CID 10067609) is [(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate.
What is the SMILES notation for [(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate?
The canonical SMILES for [(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate is Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)(O)[C@@H]1N2C.
What is the InChIKey of [(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate?
The InChIKey is LMOGTSBPJOKDHW-ZCVJKFOLSA-O. The full InChI is InChI=1S/C21H25N3O3/c1-14-7-5-6-8-17(14)22-20(25)27-15-9-10-18-16(13-15)21(2)11-12-24(4,26)19(21)23(18)3/h5-10,13,19,26H,11-12H2,1-4H3/p+1/t19-,21-,24+/m0/s1.
What are the key properties of [(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate?
[(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate has a molecular weight of 368.46 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,8bS)-3-hydroxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-methylphenyl)carbamate is sourced from PubChem (CID 10067609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).