N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide

C26H33ClN4O2 — CID 130431351

IUPACN-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCCc1cc(Cl)c(OC)c(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C26H33ClN4O2/c1-3-19-16-21(27)25(33-2)24(17-19)31-14-12-30(13-15-31)11-7-6-10-28-26(32)23-18-20-8-4-5-9-22(20)29-23/h4-5,8-9,16-18,29H,3,6-7,10-15H2,1-2H3,(H,28,32)
InChIKeyKGNGZUOBKTUHGP-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.72
Rot. Bonds9

About N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide

N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide (PubChem CID 130431351) has the molecular formula C26H33ClN4O2 and a molecular weight of 469.03 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
PubChem CID130431351
Molecular FormulaC26H33ClN4O2
Molecular Weight469.03 g/mol
Exact Mass468.23
IUPAC NameN-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCCc1cc(Cl)c(OC)c(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C26H33ClN4O2/c1-3-19-16-21(27)25(33-2)24(17-19)31-14-12-30(13-15-31)11-7-6-10-28-26(32)23-18-20-8-4-5-9-22(20)29-23/h4-5,8-9,16-18,29H,3,6-7,10-15H2,1-2H3,(H,28,32)
InChIKeyKGNGZUOBKTUHGP-UHFFFAOYSA-N
XLogP4.72
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.72
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-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide (CID 130431351) is N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide is CCc1cc(Cl)c(OC)c(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The InChIKey is KGNGZUOBKTUHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O2/c1-3-19-16-21(27)25(33-2)24(17-19)31-14-12-30(13-15-31)11-7-6-10-28-26(32)23-18-20-8-4-5-9-22(20)29-23/h4-5,8-9,16-18,29H,3,6-7,10-15H2,1-2H3,(H,28,32).
What are the key properties of N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide has a molecular weight of 469.03 g/mol, XLogP of 4.72, 9 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-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 130431351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).