2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate

C32H32ClN3O5 — CID 11757822

IUPAC2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCOC(=O)/C=C/c1ccc(N(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H32ClN3O5/c1-21-27(20-30(37)34-17-18-41-31(38)16-7-22-5-12-25(13-6-22)35(2)3)28-19-26(40-4)14-15-29(28)36(21)32(39)23-8-10-24(33)11-9-23/h5-16,19H,17-18,20H2,1-4H3,(H,34,37)/b16-7+
InChIKeyIQRXPWYVQBBNDJ-FRKPEAEDSA-N
MW574.08 g/mol
LogP5.28
Rot. Bonds10

About 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate

2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 11757822) has the molecular formula C32H32ClN3O5 and a molecular weight of 574.08 g/mol. Its IUPAC name is 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID11757822
Molecular FormulaC32H32ClN3O5
Molecular Weight574.08 g/mol
Exact Mass573.20
IUPAC Name2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCOC(=O)/C=C/c1ccc(N(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H32ClN3O5/c1-21-27(20-30(37)34-17-18-41-31(38)16-7-22-5-12-25(13-6-22)35(2)3)28-19-26(40-4)14-15-29(28)36(21)32(39)23-8-10-24(33)11-9-23/h5-16,19H,17-18,20H2,1-4H3,(H,34,37)/b16-7+
InChIKeyIQRXPWYVQBBNDJ-FRKPEAEDSA-N
XLogP5.28
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 11757822) is 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate is COc1ccc2c(c1)c(CC(=O)NCCOC(=O)/C=C/c1ccc(N(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is IQRXPWYVQBBNDJ-FRKPEAEDSA-N. The full InChI is InChI=1S/C32H32ClN3O5/c1-21-27(20-30(37)34-17-18-41-31(38)16-7-22-5-12-25(13-6-22)35(2)3)28-19-26(40-4)14-15-29(28)36(21)32(39)23-8-10-24(33)11-9-23/h5-16,19H,17-18,20H2,1-4H3,(H,34,37)/b16-7+.
What are the key properties of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 574.08 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 11757822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).