N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide

C24H28Cl2N4O3 — CID 42626172

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIInChI=1S/C24H28Cl2N4O3/c1-33-18-5-6-20-16(13-18)14-21(28-20)24(32)27-8-7-17(31)15-29-9-11-30(12-10-29)22-4-2-3-19(25)23(22)26/h2-6,13-14,17,28,31H,7-12,15H2,1H3,(H,27,32)
InChIKeyYRMKMEPMFOFXGH-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.79
Rot. Bonds8

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide (PubChem CID 42626172) has the molecular formula C24H28Cl2N4O3 and a molecular weight of 491.42 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide
PubChem CID42626172
Molecular FormulaC24H28Cl2N4O3
Molecular Weight491.42 g/mol
Exact Mass490.15
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIInChI=1S/C24H28Cl2N4O3/c1-33-18-5-6-20-16(13-18)14-21(28-20)24(32)27-8-7-17(31)15-29-9-11-30(12-10-29)22-4-2-3-19(25)23(22)26/h2-6,13-14,17,28,31H,7-12,15H2,1H3,(H,27,32)
InChIKeyYRMKMEPMFOFXGH-UHFFFAOYSA-N
XLogP3.79
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide (CID 42626172) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide?
The InChIKey is YRMKMEPMFOFXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O3/c1-33-18-5-6-20-16(13-18)14-21(28-20)24(32)27-8-7-17(31)15-29-9-11-30(12-10-29)22-4-2-3-19(25)23(22)26/h2-6,13-14,17,28,31H,7-12,15H2,1H3,(H,27,32).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 491.42 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 42626172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).