N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole

C31H30N8O2 — CID 161365518

IUPACN-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole
SMILESCc1cc(NC2CCCC2)c2[nH]c(-c3cnccn3)cc2c1.Cc1cc([N+](=O)[O-])c2[nH]c(-c3cnccn3)cc2c1
InChIInChI=1S/C18H20N4.C13H10N4O2/c1-12-8-13-10-15(17-11-19-6-7-20-17)22-18(13)16(9-12)21-14-4-2-3-5-14;1-8-4-9-6-10(11-7-14-2-3-15-11)16-13(9)12(5-8)17(18)19/h6-11,14,21-22H,2-5H2,1H3;2-7,16H,1H3
InChIKeyVPTJMBSTSALUAK-UHFFFAOYSA-N
MW546.64 g/mol
LogP7.13
Rot. Bonds5

About N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole

N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole (PubChem CID 161365518) has the molecular formula C31H30N8O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole.

Molecular Properties

Compound NameN-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole
PubChem CID161365518
Molecular FormulaC31H30N8O2
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC NameN-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole
SMILESCc1cc(NC2CCCC2)c2[nH]c(-c3cnccn3)cc2c1.Cc1cc([N+](=O)[O-])c2[nH]c(-c3cnccn3)cc2c1
InChIInChI=1S/C18H20N4.C13H10N4O2/c1-12-8-13-10-15(17-11-19-6-7-20-17)22-18(13)16(9-12)21-14-4-2-3-5-14;1-8-4-9-6-10(11-7-14-2-3-15-11)16-13(9)12(5-8)17(18)19/h6-11,14,21-22H,2-5H2,1H3;2-7,16H,1H3
InChIKeyVPTJMBSTSALUAK-UHFFFAOYSA-N
XLogP7.13
TPSA138.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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10-Nitro-7,12-dihydro-5,7,12-triaza-indeno[1,2-a]fluorene
CID 14146973
3-(4-piperazin-1-ylphenyl)-5-pyrazin-2-yl-1H-indole
CID 57402546
N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine
CID 91827667
2-[[1-(2-Nitrophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole?
The IUPAC name of N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole (CID 161365518) is N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole.
What is the SMILES notation for N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole?
The canonical SMILES for N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole is Cc1cc(NC2CCCC2)c2[nH]c(-c3cnccn3)cc2c1.Cc1cc([N+](=O)[O-])c2[nH]c(-c3cnccn3)cc2c1.
What is the InChIKey of N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole?
The InChIKey is VPTJMBSTSALUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4.C13H10N4O2/c1-12-8-13-10-15(17-11-19-6-7-20-17)22-18(13)16(9-12)21-14-4-2-3-5-14;1-8-4-9-6-10(11-7-14-2-3-15-11)16-13(9)12(5-8)17(18)19/h6-11,14,21-22H,2-5H2,1H3;2-7,16H,1H3.
What are the key properties of N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole?
N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole has a molecular weight of 546.64 g/mol, XLogP of 7.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole is sourced from PubChem (CID 161365518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).