N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride

C14H18Cl2N4O3 — CID 70213588

IUPACN-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(OCCCO)c2[nH]1
InChIInChI=1S/C14H17ClN4O3.ClH/c1-19(14(16)17)13(21)10-7-8-9(15)3-4-11(12(8)18-10)22-6-2-5-20;/h3-4,7,18,20H,2,5-6H2,1H3,(H3,16,17);1H
InChIKeyZRXIAOSAPOXNBI-UHFFFAOYSA-N
MW361.23 g/mol
LogP1.97
Rot. Bonds5

About N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride

N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride (PubChem CID 70213588) has the molecular formula C14H18Cl2N4O3 and a molecular weight of 361.23 g/mol. Its IUPAC name is N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride
PubChem CID70213588
Molecular FormulaC14H18Cl2N4O3
Molecular Weight361.23 g/mol
Exact Mass360.08
IUPAC NameN-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(OCCCO)c2[nH]1
InChIInChI=1S/C14H17ClN4O3.ClH/c1-19(14(16)17)13(21)10-7-8-9(15)3-4-11(12(8)18-10)22-6-2-5-20;/h3-4,7,18,20H,2,5-6H2,1H3,(H3,16,17);1H
InChIKeyZRXIAOSAPOXNBI-UHFFFAOYSA-N
XLogP1.97
TPSA115.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(3-aminopropoxy)-N-carbamimidoyl-N,4-dimethyl-1H-indole-2-carboxamide;dihydrochloride
CID 70217829
N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride
CID 70216179
7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
CID 70213647
N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide
CID 54087363
7-[(2-amino-4-pyridinyl)oxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide
CID 54461079
N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide
CID 54170991
N-carbamimidoyl-N,4-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide;dihydrochloride
CID 70213785
N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 70216282
N-carbamimidoyl-N-methyl-7-(3-phenylpropoxy)-1H-indole-2-carboxamide;hydrochloride
CID 70213699
N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide
CID 54494173
7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216170
N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216839

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride (CID 70213588) is N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(OCCCO)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is ZRXIAOSAPOXNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3.ClH/c1-19(14(16)17)13(21)10-7-8-9(15)3-4-11(12(8)18-10)22-6-2-5-20;/h3-4,7,18,20H,2,5-6H2,1H3,(H3,16,17);1H.
What are the key properties of N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride?
N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 361.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 70213588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).