N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide

C19H18Cl2N6O — CID 136638911

IUPACN-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide
SMILES[H]/N=C(\CC(=O)N/C(N)=N/Cc1cc(Cl)c(N)c(Cl)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H18Cl2N6O/c20-13-5-10(6-14(21)18(13)23)8-26-19(24)27-17(28)7-15(22)12-9-25-16-4-2-1-3-11(12)16/h1-6,9,22,25H,7-8,23H2,(H3,24,26,27,28)/b22-15+
InChIKeyPLCXMVPQZZHRKX-PXLXIMEGSA-N
MW417.30 g/mol
LogP3.45
Rot. Bonds5

About N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide

N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide (PubChem CID 136638911) has the molecular formula C19H18Cl2N6O and a molecular weight of 417.30 g/mol. Its IUPAC name is N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide
PubChem CID136638911
Molecular FormulaC19H18Cl2N6O
Molecular Weight417.30 g/mol
Exact Mass416.09
IUPAC NameN-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide
SMILES[H]/N=C(\CC(=O)N/C(N)=N/Cc1cc(Cl)c(N)c(Cl)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H18Cl2N6O/c20-13-5-10(6-14(21)18(13)23)8-26-19(24)27-17(28)7-15(22)12-9-25-16-4-2-1-3-11(12)16/h1-6,9,22,25H,7-8,23H2,(H3,24,26,27,28)/b22-15+
InChIKeyPLCXMVPQZZHRKX-PXLXIMEGSA-N
XLogP3.45
TPSA133.14 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride
CID 70216929
N-(N'-ethylcarbamimidoyl)-1H-indole-3-carboxamide;hydrochloride
CID 67661934
N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride
CID 67645011
2-(3,4-dichlorophenyl)-1-(1H-indol-3-yl)ethanone
CID 63490590
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-3-carboxylate
CID 7644968
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2453233
N-(2-hydroxyphenyl)-1H-indole-3-carboxamide
CID 57210773
N'-[4-(3,4-dichlorophenyl)butanoyl]-1H-indole-3-carbohydrazide
CID 55821579
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
N-[N'-[2-(oxan-2-yloxy)ethyl]carbamimidoyl]-1H-indole-3-carboxamide
CID 70216262
N-(2,3-dichlorophenyl)-1H-indole-3-carboxamide
CID 43399264
(2,6-dichlorophenyl)-(1H-indol-3-yl)methanone
CID 43339266

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide (CID 136638911) is N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide is [H]/N=C(\CC(=O)N/C(N)=N/Cc1cc(Cl)c(N)c(Cl)c1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide?
The InChIKey is PLCXMVPQZZHRKX-PXLXIMEGSA-N. The full InChI is InChI=1S/C19H18Cl2N6O/c20-13-5-10(6-14(21)18(13)23)8-26-19(24)27-17(28)7-15(22)12-9-25-16-4-2-1-3-11(12)16/h1-6,9,22,25H,7-8,23H2,(H3,24,26,27,28)/b22-15+.
What are the key properties of N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide?
N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide has a molecular weight of 417.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-imino-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 136638911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).