N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide

C24H29ClN4O2 — CID 122183769

IUPACN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCOc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H29ClN4O2/c1-31-23-19(25)8-6-10-22(23)29-15-13-28(14-16-29)12-5-4-11-26-24(30)21-17-18-7-2-3-9-20(18)27-21/h2-3,6-10,17,27H,4-5,11-16H2,1H3,(H,26,30)
InChIKeyMJTGBGFLMDUFKD-UHFFFAOYSA-N
MW440.98 g/mol
LogP4.16
Rot. Bonds8

About N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide

N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide (PubChem CID 122183769) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
PubChem CID122183769
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC NameN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCOc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H29ClN4O2/c1-31-23-19(25)8-6-10-22(23)29-15-13-28(14-16-29)12-5-4-11-26-24(30)21-17-18-7-2-3-9-20(18)27-21/h2-3,6-10,17,27H,4-5,11-16H2,1H3,(H,26,30)
InChIKeyMJTGBGFLMDUFKD-UHFFFAOYSA-N
XLogP4.16
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide (CID 122183769) is N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide is COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1.
What is the InChIKey of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The InChIKey is MJTGBGFLMDUFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-31-23-19(25)8-6-10-22(23)29-15-13-28(14-16-29)12-5-4-11-26-24(30)21-17-18-7-2-3-9-20(18)27-21/h2-3,6-10,17,27H,4-5,11-16H2,1H3,(H,26,30).
What are the key properties of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide has a molecular weight of 440.98 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 122183769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).