6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine

C28H27N5O — CID 145247953

IUPAC6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine
SMILES[H]/N=C(\c1cc2c(-c3ccoc3)cccc2[nH]1)c1cc(C2=CNC=CC(NC(C)C)=C2)ccc1N
InChIInChI=1S/C28H27N5O/c1-17(2)32-21-8-10-31-15-20(12-21)18-6-7-25(29)24(13-18)28(30)27-14-23-22(19-9-11-34-16-19)4-3-5-26(23)33-27/h3-17,30-33H,29H2,1-2H3/b30-28-
InChIKeyLMBLJKAYYMTFBV-HYOGKJQXSA-N
MW449.56 g/mol
LogP5.77
Rot. Bonds6

About 6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine

6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine (PubChem CID 145247953) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine.

Molecular Properties

Compound Name6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine
PubChem CID145247953
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine
SMILES[H]/N=C(\c1cc2c(-c3ccoc3)cccc2[nH]1)c1cc(C2=CNC=CC(NC(C)C)=C2)ccc1N
InChIInChI=1S/C28H27N5O/c1-17(2)32-21-8-10-31-15-20(12-21)18-6-7-25(29)24(13-18)28(30)27-14-23-22(19-9-11-34-16-19)4-3-5-26(23)33-27/h3-17,30-33H,29H2,1-2H3/b30-28-
InChIKeyLMBLJKAYYMTFBV-HYOGKJQXSA-N
XLogP5.77
TPSA102.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-ethyl-3-pyridinyl)-2-(4-thiophen-3-yl-1H-indole-2-carboximidoyl)aniline
CID 137102453
2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline
CID 145248018
2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-4-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]aniline
CID 145254204
2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-6-pyridin-3-ylpyridin-3-amine
CID 145251893
N-(1-cyclopropylethenyl)-5-[6-methyl-5-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)-3-pyridinyl]pyridin-3-amine
CID 145245520
5-[5-[2-(dimethylamino)ethoxy]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-(4-pyridin-3-yl-1H-indole-2-carboximidoyl)pyridin-2-amine
CID 145245654
3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol
CID 142077054
1-[[5-[3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol
CID 137308957
N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
CID 137037803
2-(dimethylamino)-N-[5-[3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137113394
2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol
CID 138706188
4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline
CID 137037023

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine?
The IUPAC name of 6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine (CID 145247953) is 6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine.
What is the SMILES notation for 6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine?
The canonical SMILES for 6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine is [H]/N=C(\c1cc2c(-c3ccoc3)cccc2[nH]1)c1cc(C2=CNC=CC(NC(C)C)=C2)ccc1N.
What is the InChIKey of 6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine?
The InChIKey is LMBLJKAYYMTFBV-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H27N5O/c1-17(2)32-21-8-10-31-15-20(12-21)18-6-7-25(29)24(13-18)28(30)27-14-23-22(19-9-11-34-16-19)4-3-5-26(23)33-27/h3-17,30-33H,29H2,1-2H3/b30-28-.
What are the key properties of 6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine?
6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine has a molecular weight of 449.56 g/mol, XLogP of 5.77, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-3-[4-(furan-3-yl)-1H-indole-2-carboximidoyl]phenyl]-N-propan-2-yl-1H-azepin-4-amine is sourced from PubChem (CID 145247953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).