4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide

C31H33N3O2 — CID 174045898

IUPAC4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide
SMILESCCc1c(C)[nH]c(C(=C2N=C3C(=C2C)CCc2ccccc23)c2ccc(C(=O)NCCO)cc2)c1C
InChIInChI=1S/C31H33N3O2/c1-5-24-18(2)28(33-20(24)4)27(22-10-12-23(13-11-22)31(36)32-16-17-35)29-19(3)25-15-14-21-8-6-7-9-26(21)30(25)34-29/h6-13,33,35H,5,14-17H2,1-4H3,(H,32,36)
InChIKeyGFAYFJZOIYLUSP-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.44
Rot. Bonds6

About 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide

4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 174045898) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide
PubChem CID174045898
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide
SMILESCCc1c(C)[nH]c(C(=C2N=C3C(=C2C)CCc2ccccc23)c2ccc(C(=O)NCCO)cc2)c1C
InChIInChI=1S/C31H33N3O2/c1-5-24-18(2)28(33-20(24)4)27(22-10-12-23(13-11-22)31(36)32-16-17-35)29-19(3)25-15-14-21-8-6-7-9-26(21)30(25)34-29/h6-13,33,35H,5,14-17H2,1-4H3,(H,32,36)
InChIKeyGFAYFJZOIYLUSP-UHFFFAOYSA-N
XLogP5.44
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide with MolForge

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Related Compounds

4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile
CID 153318043
(2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole
CID 177485940
N-[2-(dimethylamino)ethyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20953939
3-ethyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indole-5-carboxamide
CID 156841417
N-(2-methoxyethyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20953968
4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-N-[3-(dipropylamino)propyl]benzamide
CID 18415999
4-ethylsulfonyl-N-(2-hydroxyethyl)benzamide
CID 96664940
ethane;N-(2-hydroxyethyl)-2-methylbenzamide
CID 143093743
ethyl 3-[[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]amino]propanoate
CID 91634471
benzoic acid;N-(2-hydroxyethyl)benzamide
CID 68510330
N-(2-hydroxyethyl)-2-methyl-3H-benzimidazole-5-carboxamide
CID 70877342
N-(2-hydroxyethyl)naphthalene-2-carboxamide
CID 13288324

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide (CID 174045898) is 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide is CCc1c(C)[nH]c(C(=C2N=C3C(=C2C)CCc2ccccc23)c2ccc(C(=O)NCCO)cc2)c1C.
What is the InChIKey of 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is GFAYFJZOIYLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-5-24-18(2)28(33-20(24)4)27(22-10-12-23(13-11-22)31(36)32-16-17-35)29-19(3)25-15-14-21-8-6-7-9-26(21)30(25)34-29/h6-13,33,35H,5,14-17H2,1-4H3,(H,32,36).
What are the key properties of 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide?
4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 479.62 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(3-methyl-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 174045898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).