3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

C48H57N7O4 — CID 19936485

IUPAC3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)c1.COc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)c1
InChIInChI=1S/C24H28N4O.C24H29N3O3/c1-29-22-7-4-6-21(16-22)28-13-11-27(12-14-28)10-3-2-5-20-18-26-24-9-8-19(17-25)15-23(20)24;1-30-21-7-4-6-20(16-21)27-13-11-26(12-14-27)10-3-2-5-19-17-25-23-9-8-18(24(28)29)15-22(19)23/h4,6-9,15-16,18,26H,2-3,5,10-14H2,1H3;4,6-9,15-17,25H,2-3,5,10-14H2,1H3,(H,28,29)
InChIKeyCTDCRATZYWVHIW-UHFFFAOYSA-N
MW796.03 g/mol
LogP8.21
Rot. Bonds15

About 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 19936485) has the molecular formula C48H57N7O4 and a molecular weight of 796.03 g/mol. Its IUPAC name is 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID19936485
Molecular FormulaC48H57N7O4
Molecular Weight796.03 g/mol
Exact Mass795.45
IUPAC Name3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)c1.COc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)c1
InChIInChI=1S/C24H28N4O.C24H29N3O3/c1-29-22-7-4-6-21(16-22)28-13-11-27(12-14-28)10-3-2-5-20-18-26-24-9-8-19(17-25)15-23(20)24;1-30-21-7-4-6-20(16-21)27-13-11-26(12-14-27)10-3-2-5-19-17-25-23-9-8-18(24(28)29)15-22(19)23/h4,6-9,15-16,18,26H,2-3,5,10-14H2,1H3;4,6-9,15-17,25H,2-3,5,10-14H2,1H3,(H,28,29)
InChIKeyCTDCRATZYWVHIW-UHFFFAOYSA-N
XLogP8.21
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.03
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 19936485) is 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is COc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)c1.COc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)c1.
What is the InChIKey of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is CTDCRATZYWVHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O.C24H29N3O3/c1-29-22-7-4-6-21(16-22)28-13-11-27(12-14-28)10-3-2-5-20-18-26-24-9-8-19(17-25)15-23(20)24;1-30-21-7-4-6-20(16-21)27-13-11-26(12-14-27)10-3-2-5-19-17-25-23-9-8-18(24(28)29)15-22(19)23/h4,6-9,15-16,18,26H,2-3,5,10-14H2,1H3;4,6-9,15-17,25H,2-3,5,10-14H2,1H3,(H,28,29).
What are the key properties of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 796.03 g/mol, XLogP of 8.21, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 19936485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).