4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C33H41FIN5O3 — CID 170250805

IUPAC4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(NC4(I)CCC(C)(N5CCOCC5)CC4)cccc3n2CCF)c(OC)c1
InChIInChI=1S/C33H41FIN5O3/c1-32(39-18-20-43-21-19-39)11-13-33(35,14-12-32)38-27-7-4-8-29-26(27)23-25(40(29)17-15-34)6-5-16-37-28-10-9-24(31(41)36-2)22-30(28)42-3/h4,7-10,22-23,37-38H,11-21H2,1-3H3,(H,36,41)
InChIKeyLCIVRIMWYBJNGI-UHFFFAOYSA-N
MW701.62 g/mol
LogP5.65
Rot. Bonds9

About 4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 170250805) has the molecular formula C33H41FIN5O3 and a molecular weight of 701.62 g/mol. Its IUPAC name is 4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID170250805
Molecular FormulaC33H41FIN5O3
Molecular Weight701.62 g/mol
Exact Mass701.22
IUPAC Name4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(NC4(I)CCC(C)(N5CCOCC5)CC4)cccc3n2CCF)c(OC)c1
InChIInChI=1S/C33H41FIN5O3/c1-32(39-18-20-43-21-19-39)11-13-33(35,14-12-32)38-27-7-4-8-29-26(27)23-25(40(29)17-15-34)6-5-16-37-28-10-9-24(31(41)36-2)22-30(28)42-3/h4,7-10,22-23,37-38H,11-21H2,1-3H3,(H,36,41)
InChIKeyLCIVRIMWYBJNGI-UHFFFAOYSA-N
XLogP5.65
TPSA79.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.62
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 170250805) is 4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(NC4(I)CCC(C)(N5CCOCC5)CC4)cccc3n2CCF)c(OC)c1.
What is the InChIKey of 4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is LCIVRIMWYBJNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FIN5O3/c1-32(39-18-20-43-21-19-39)11-13-33(35,14-12-32)38-27-7-4-8-29-26(27)23-25(40(29)17-15-34)6-5-16-37-28-10-9-24(31(41)36-2)22-30(28)42-3/h4,7-10,22-23,37-38H,11-21H2,1-3H3,(H,36,41).
What are the key properties of 4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 701.62 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2-fluoroethyl)-4-[(1-iodo-4-methyl-4-morpholin-4-ylcyclohexyl)amino]indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 170250805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).