(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

C16H21NO — CID 10332035

IUPAC(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESC=CCN1CC[C@@H]2c3c(cccc3OC)CC[C@@H]21
InChIInChI=1S/C16H21NO/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13/h3-6,13-14H,1,7-11H2,2H3/t13-,14-/m0/s1
InChIKeyVRRJFCMGNMFNOE-KBPBESRZSA-N
MW243.35 g/mol
LogP2.99
Rot. Bonds3

About (3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10332035) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10332035
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESC=CCN1CC[C@@H]2c3c(cccc3OC)CC[C@@H]21
InChIInChI=1S/C16H21NO/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13/h3-6,13-14H,1,7-11H2,2H3/t13-,14-/m0/s1
InChIKeyVRRJFCMGNMFNOE-KBPBESRZSA-N
XLogP2.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10332035) is (3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is C=CCN1CC[C@@H]2c3c(cccc3OC)CC[C@@H]21.
What is the InChIKey of (3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is VRRJFCMGNMFNOE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13/h3-6,13-14H,1,7-11H2,2H3/t13-,14-/m0/s1.
What are the key properties of (3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 243.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10332035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).