(2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile

C38H29N7O2 — CID 87428896

IUPAC(2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile
SMILESCCCc1nc2c(ccc3[nH]cc(/C(C#N)=C(C(=C(\C#N)c4c(C)[nH]c5ccc(OC)cc45)\c4cccnc4)/c4cccnc4)c32)o1
InChIInChI=1S/C38H29N7O2/c1-4-7-33-45-38-32(47-33)13-12-31-37(38)29(21-43-31)27(17-39)35(23-8-5-14-41-19-23)36(24-9-6-15-42-20-24)28(18-40)34-22(2)44-30-11-10-25(46-3)16-26(30)34/h5-6,8-16,19-21,43-44H,4,7H2,1-3H3/b35-27-,36-28-
InChIKeyAHKTVOOTGJUVKU-FWQLXOFSSA-N
MW615.70 g/mol
LogP8.42
Rot. Bonds8

About (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile

(2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile (PubChem CID 87428896) has the molecular formula C38H29N7O2 and a molecular weight of 615.70 g/mol. Its IUPAC name is (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile.

Molecular Properties

Compound Name(2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile
PubChem CID87428896
Molecular FormulaC38H29N7O2
Molecular Weight615.70 g/mol
Exact Mass615.24
IUPAC Name(2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile
SMILESCCCc1nc2c(ccc3[nH]cc(/C(C#N)=C(C(=C(\C#N)c4c(C)[nH]c5ccc(OC)cc45)\c4cccnc4)/c4cccnc4)c32)o1
InChIInChI=1S/C38H29N7O2/c1-4-7-33-45-38-32(47-33)13-12-31-37(38)29(21-43-31)27(17-39)35(23-8-5-14-41-19-23)36(24-9-6-15-42-20-24)28(18-40)34-22(2)44-30-11-10-25(46-3)16-26(30)34/h5-6,8-16,19-21,43-44H,4,7H2,1-3H3/b35-27-,36-28-
InChIKeyAHKTVOOTGJUVKU-FWQLXOFSSA-N
XLogP8.42
TPSA140.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile with MolForge

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Related Compounds

(2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile
CID 87428673
(2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile
CID 87428417
(E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
CID 67514149
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
methyl 5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 76852322
5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 6919949
2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
2-bromo-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 69315136
6-methoxy-2-methyl-3-propyl-1H-quinoline-4-thione
CID 790258
N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyridine-3-carboxamide
CID 617833
[3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate
CID 90769301
5-methoxy-3-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]-1H-indole
CID 3357216

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile?
The IUPAC name of (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile (CID 87428896) is (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile.
What is the SMILES notation for (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile?
The canonical SMILES for (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile is CCCc1nc2c(ccc3[nH]cc(/C(C#N)=C(C(=C(\C#N)c4c(C)[nH]c5ccc(OC)cc45)\c4cccnc4)/c4cccnc4)c32)o1.
What is the InChIKey of (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile?
The InChIKey is AHKTVOOTGJUVKU-FWQLXOFSSA-N. The full InChI is InChI=1S/C38H29N7O2/c1-4-7-33-45-38-32(47-33)13-12-31-37(38)29(21-43-31)27(17-39)35(23-8-5-14-41-19-23)36(24-9-6-15-42-20-24)28(18-40)34-22(2)44-30-11-10-25(46-3)16-26(30)34/h5-6,8-16,19-21,43-44H,4,7H2,1-3H3/b35-27-,36-28-.
What are the key properties of (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile?
(2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile has a molecular weight of 615.70 g/mol, XLogP of 8.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-5-(2-propyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)-3,4-dipyridin-3-ylhexa-2,4-dienedinitrile is sourced from PubChem (CID 87428896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).