(3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide

C17H22N2O — CID 11777934

IUPAC(3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide
SMILESNC(=O)c1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2
InChIInChI=1S/C17H22N2O/c18-17(20)14-3-1-2-12-6-7-15-13(16(12)14)8-9-19(15)10-11-4-5-11/h1-3,11,13,15H,4-10H2,(H2,18,20)/t13-,15-/m1/s1
InChIKeyJXYMYIOBDAVBFP-UKRRQHHQSA-N
MW270.38 g/mol
LogP2.30
Rot. Bonds3

About (3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide

(3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide (PubChem CID 11777934) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide.

Molecular Properties

Compound Name(3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide
PubChem CID11777934
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide
SMILESNC(=O)c1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2
InChIInChI=1S/C17H22N2O/c18-17(20)14-3-1-2-12-6-7-15-13(16(12)14)8-9-19(15)10-11-4-5-11/h1-3,11,13,15H,4-10H2,(H2,18,20)/t13-,15-/m1/s1
InChIKeyJXYMYIOBDAVBFP-UKRRQHHQSA-N
XLogP2.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide?
The IUPAC name of (3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide (CID 11777934) is (3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide.
What is the SMILES notation for (3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide?
The canonical SMILES for (3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide is NC(=O)c1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2.
What is the InChIKey of (3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide?
The InChIKey is JXYMYIOBDAVBFP-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H22N2O/c18-17(20)14-3-1-2-12-6-7-15-13(16(12)14)8-9-19(15)10-11-4-5-11/h1-3,11,13,15H,4-10H2,(H2,18,20)/t13-,15-/m1/s1.
What are the key properties of (3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide?
(3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide has a molecular weight of 270.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide is sourced from PubChem (CID 11777934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).