methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate

C23H31ClN4O3 — CID 662124

IUPACmethyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C23H31ClN4O3/c1-31-23(30)22-21(18-15-16(24)7-8-19(18)25-22)26-20(29)9-10-27-11-13-28(14-12-27)17-5-3-2-4-6-17/h7-8,15,17,25H,2-6,9-14H2,1H3,(H,26,29)
InChIKeyFDZVUOCOEGXCBN-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.89
Rot. Bonds6

About methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate

methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate (PubChem CID 662124) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
PubChem CID662124
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Namemethyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C23H31ClN4O3/c1-31-23(30)22-21(18-15-16(24)7-8-19(18)25-22)26-20(29)9-10-27-11-13-28(14-12-27)17-5-3-2-4-6-17/h7-8,15,17,25H,2-6,9-14H2,1H3,(H,26,29)
InChIKeyFDZVUOCOEGXCBN-UHFFFAOYSA-N
XLogP3.89
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate (CID 662124) is methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The InChIKey is FDZVUOCOEGXCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c1-31-23(30)22-21(18-15-16(24)7-8-19(18)25-22)26-20(29)9-10-27-11-13-28(14-12-27)17-5-3-2-4-6-17/h7-8,15,17,25H,2-6,9-14H2,1H3,(H,26,29).
What are the key properties of methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate has a molecular weight of 446.98 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-[3-(4-cyclohexylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 662124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).