methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

C18H23ClN4O4 — CID 663387

IUPACmethyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(CCO)CC1
InChIInChI=1S/C18H23ClN4O4/c1-27-18(26)17-16(15-12(19)3-2-4-13(15)20-17)21-14(25)11-23-7-5-22(6-8-23)9-10-24/h2-4,20,24H,5-11H2,1H3,(H,21,25)
InChIKeyUVBVXUHABUKTAY-UHFFFAOYSA-N
MW394.86 g/mol
LogP1.16
Rot. Bonds6

About methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 663387) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID663387
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Namemethyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(CCO)CC1
InChIInChI=1S/C18H23ClN4O4/c1-27-18(26)17-16(15-12(19)3-2-4-13(15)20-17)21-14(25)11-23-7-5-22(6-8-23)9-10-24/h2-4,20,24H,5-11H2,1H3,(H,21,25)
InChIKeyUVBVXUHABUKTAY-UHFFFAOYSA-N
XLogP1.16
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 663387) is methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(CCO)CC1.
What is the InChIKey of methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is UVBVXUHABUKTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4/c1-27-18(26)17-16(15-12(19)3-2-4-13(15)20-17)21-14(25)11-23-7-5-22(6-8-23)9-10-24/h2-4,20,24H,5-11H2,1H3,(H,21,25).
What are the key properties of methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 394.86 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 663387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).