1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide

C22H24N4O3S — CID 171517964

IUPAC1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCN/C=C/C(=O)c1cc2cc(CNC(=O)C3(C)CC3)[nH]c2cc1OCc1cscn1
InChIInChI=1S/C22H24N4O3S/c1-22(4-5-22)21(28)24-10-15-7-14-8-17(19(27)3-6-23-2)20(9-18(14)26-15)29-11-16-12-30-13-25-16/h3,6-9,12-13,23,26H,4-5,10-11H2,1-2H3,(H,24,28)/b6-3+
InChIKeyOLNQPNBYPUODSW-ZZXKWVIFSA-N
MW424.53 g/mol
LogP3.54
Rot. Bonds9

About 1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide

1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 171517964) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide
PubChem CID171517964
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCN/C=C/C(=O)c1cc2cc(CNC(=O)C3(C)CC3)[nH]c2cc1OCc1cscn1
InChIInChI=1S/C22H24N4O3S/c1-22(4-5-22)21(28)24-10-15-7-14-8-17(19(27)3-6-23-2)20(9-18(14)26-15)29-11-16-12-30-13-25-16/h3,6-9,12-13,23,26H,4-5,10-11H2,1-2H3,(H,24,28)/b6-3+
InChIKeyOLNQPNBYPUODSW-ZZXKWVIFSA-N
XLogP3.54
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide (CID 171517964) is 1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide is CN/C=C/C(=O)c1cc2cc(CNC(=O)C3(C)CC3)[nH]c2cc1OCc1cscn1.
What is the InChIKey of 1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is OLNQPNBYPUODSW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-22(4-5-22)21(28)24-10-15-7-14-8-17(19(27)3-6-23-2)20(9-18(14)26-15)29-11-16-12-30-13-25-16/h3,6-9,12-13,23,26H,4-5,10-11H2,1-2H3,(H,24,28)/b6-3+.
What are the key properties of 1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide?
1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171517964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).