methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate

C25H29Cl2N3O4 — CID 18522128

IUPACmethyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OCCN3CCN(CCO)CC3)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H29Cl2N3O4/c1-33-25(32)23-16-19-22(30(23)17-18-5-6-20(26)21(27)15-18)3-2-4-24(19)34-14-12-29-9-7-28(8-10-29)11-13-31/h2-6,15-16,31H,7-14,17H2,1H3
InChIKeyMVCBBQQVMQYKSS-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.77
Rot. Bonds9

About methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate

methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate (PubChem CID 18522128) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate
PubChem CID18522128
Molecular FormulaC25H29Cl2N3O4
Molecular Weight506.43 g/mol
Exact Mass505.15
IUPAC Namemethyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OCCN3CCN(CCO)CC3)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H29Cl2N3O4/c1-33-25(32)23-16-19-22(30(23)17-18-5-6-20(26)21(27)15-18)3-2-4-24(19)34-14-12-29-9-7-28(8-10-29)11-13-31/h2-6,15-16,31H,7-14,17H2,1H3
InChIKeyMVCBBQQVMQYKSS-UHFFFAOYSA-N
XLogP3.77
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate?
The IUPAC name of methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate (CID 18522128) is methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate?
The canonical SMILES for methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate is COC(=O)c1cc2c(OCCN3CCN(CCO)CC3)cccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate?
The InChIKey is MVCBBQQVMQYKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c1-33-25(32)23-16-19-22(30(23)17-18-5-6-20(26)21(27)15-18)3-2-4-24(19)34-14-12-29-9-7-28(8-10-29)11-13-31/h2-6,15-16,31H,7-14,17H2,1H3.
What are the key properties of methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate?
methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate has a molecular weight of 506.43 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-dichlorophenyl)methyl]-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]indole-2-carboxylate is sourced from PubChem (CID 18522128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).