2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine

C38H50N6O2 — CID 158666393

IUPAC2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine
SMILESC=CCn1c2c(c3cc([N+](=O)[O-])ccc31)CN(C1CCCC1)CC2.CCCn1c2c(c3cc(N)ccc31)CN(C1CCCC1)CC2
InChIInChI=1S/C19H23N3O2.C19H27N3/c1-2-10-21-18-8-7-15(22(23)24)12-16(18)17-13-20(11-9-19(17)21)14-5-3-4-6-14;1-2-10-22-18-8-7-14(20)12-16(18)17-13-21(11-9-19(17)22)15-5-3-4-6-15/h2,7-8,12,14H,1,3-6,9-11,13H2;7-8,12,15H,2-6,9-11,13,20H2,1H3
InChIKeyIDKGWNMYVBSHPS-UHFFFAOYSA-N
MW622.86 g/mol
LogP7.97
Rot. Bonds7

About 2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine

2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine (PubChem CID 158666393) has the molecular formula C38H50N6O2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound Name2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine
PubChem CID158666393
Molecular FormulaC38H50N6O2
Molecular Weight622.86 g/mol
Exact Mass622.40
IUPAC Name2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine
SMILESC=CCn1c2c(c3cc([N+](=O)[O-])ccc31)CN(C1CCCC1)CC2.CCCn1c2c(c3cc(N)ccc31)CN(C1CCCC1)CC2
InChIInChI=1S/C19H23N3O2.C19H27N3/c1-2-10-21-18-8-7-15(22(23)24)12-16(18)17-13-20(11-9-19(17)21)14-5-3-4-6-14;1-2-10-22-18-8-7-14(20)12-16(18)17-13-21(11-9-19(17)22)15-5-3-4-6-15/h2,7-8,12,14H,1,3-6,9-11,13H2;7-8,12,15H,2-6,9-11,13,20H2,1H3
InChIKeyIDKGWNMYVBSHPS-UHFFFAOYSA-N
XLogP7.97
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine?
The IUPAC name of 2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine (CID 158666393) is 2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine.
What is the SMILES notation for 2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine?
The canonical SMILES for 2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine is C=CCn1c2c(c3cc([N+](=O)[O-])ccc31)CN(C1CCCC1)CC2.CCCn1c2c(c3cc(N)ccc31)CN(C1CCCC1)CC2.
What is the InChIKey of 2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine?
The InChIKey is IDKGWNMYVBSHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.C19H27N3/c1-2-10-21-18-8-7-15(22(23)24)12-16(18)17-13-20(11-9-19(17)21)14-5-3-4-6-14;1-2-10-22-18-8-7-14(20)12-16(18)17-13-21(11-9-19(17)22)15-5-3-4-6-15/h2,7-8,12,14H,1,3-6,9-11,13H2;7-8,12,15H,2-6,9-11,13,20H2,1H3.
What are the key properties of 2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine?
2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine has a molecular weight of 622.86 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 158666393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).