2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine

C45H57N7O2 — CID 159417936

IUPAC2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine
SMILESCCCCOc1ccc(C2=Nc3ccc(N4CCN(C)CC4)cc3C2)cc1.CN1CCN(c2ccc3c(c2)CC(c2ccc(OCCCN)cc2)=N3)CC1
InChIInChI=1S/C23H29N3O.C22H28N4O/c1-3-4-15-27-21-8-5-18(6-9-21)23-17-19-16-20(7-10-22(19)24-23)26-13-11-25(2)12-14-26;1-25-10-12-26(13-11-25)19-5-8-21-18(15-19)16-22(24-21)17-3-6-20(7-4-17)27-14-2-9-23/h5-10,16H,3-4,11-15,17H2,1-2H3;3-8,15H,2,9-14,16,23H2,1H3
InChIKeyLPKAOVVPQGKUEC-UHFFFAOYSA-N
MW728.00 g/mol
LogP7.14
Rot. Bonds12

About 2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine

2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine (PubChem CID 159417936) has the molecular formula C45H57N7O2 and a molecular weight of 728.00 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine
PubChem CID159417936
Molecular FormulaC45H57N7O2
Molecular Weight728.00 g/mol
Exact Mass727.46
IUPAC Name2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine
SMILESCCCCOc1ccc(C2=Nc3ccc(N4CCN(C)CC4)cc3C2)cc1.CN1CCN(c2ccc3c(c2)CC(c2ccc(OCCCN)cc2)=N3)CC1
InChIInChI=1S/C23H29N3O.C22H28N4O/c1-3-4-15-27-21-8-5-18(6-9-21)23-17-19-16-20(7-10-22(19)24-23)26-13-11-25(2)12-14-26;1-25-10-12-26(13-11-25)19-5-8-21-18(15-19)16-22(24-21)17-3-6-20(7-4-17)27-14-2-9-23/h5-10,16H,3-4,11-15,17H2,1-2H3;3-8,15H,2,9-14,16,23H2,1H3
InChIKeyLPKAOVVPQGKUEC-UHFFFAOYSA-N
XLogP7.14
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.00
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]quinoxaline
CID 160585473
3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine
CID 169189483
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
6-(4-methylpiperazin-1-yl)-2-[2-[4-(6-prop-2-ynoxyhexoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 134157712
4-(4-methylpiperazin-1-yl)-3-(4-pentoxyphenyl)-1H-pyridazin-6-one
CID 51057876
5,6-dichloro-2-[4-(4-ethylpiperazin-1-yl)phenyl]-3H-indole
CID 158550826
[4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate
CID 159912931
2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine
CID 143081329
2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 59161404
4-(4-butoxyphenyl)thiomorpholine
CID 69160292

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine?
The IUPAC name of 2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine (CID 159417936) is 2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for 2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine is CCCCOc1ccc(C2=Nc3ccc(N4CCN(C)CC4)cc3C2)cc1.CN1CCN(c2ccc3c(c2)CC(c2ccc(OCCCN)cc2)=N3)CC1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine?
The InChIKey is LPKAOVVPQGKUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.C22H28N4O/c1-3-4-15-27-21-8-5-18(6-9-21)23-17-19-16-20(7-10-22(19)24-23)26-13-11-25(2)12-14-26;1-25-10-12-26(13-11-25)19-5-8-21-18(15-19)16-22(24-21)17-3-6-20(7-4-17)27-14-2-9-23/h5-10,16H,3-4,11-15,17H2,1-2H3;3-8,15H,2,9-14,16,23H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine?
2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine has a molecular weight of 728.00 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 159417936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).