N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide

C19H22ClN5O3 — CID 70215828

IUPACN-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(OCc3ccc(CN(C)C)o3)cc2[nH]1
InChIInChI=1S/C19H22ClN5O3/c1-24(2)9-11-4-5-12(28-11)10-27-13-6-15(20)14-8-17(23-16(14)7-13)18(26)25(3)19(21)22/h4-8,23H,9-10H2,1-3H3,(H3,21,22)
InChIKeyAGWKYRXEFBMWIX-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.02
Rot. Bonds6

About N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide

N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide (PubChem CID 70215828) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide
PubChem CID70215828
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC NameN-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(OCc3ccc(CN(C)C)o3)cc2[nH]1
InChIInChI=1S/C19H22ClN5O3/c1-24(2)9-11-4-5-12(28-11)10-27-13-6-15(20)14-8-17(23-16(14)7-13)18(26)25(3)19(21)22/h4-8,23H,9-10H2,1-3H3,(H3,21,22)
InChIKeyAGWKYRXEFBMWIX-UHFFFAOYSA-N
XLogP3.02
TPSA111.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2-amino-2-oxoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide
CID 53790897
6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216512
6-[[5-(aminomethyl)furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216513
N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216839
7-[[5-(aminomethyl)furan-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70217801
N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70218207
6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70218209
tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate
CID 21194944
N-carbamimidoyl-4-chloro-N-methyl-6-[2-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
CID 22369964
N-carbamimidoyl-4-chloro-N-methyl-7-[4-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
CID 22369968
N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
CID 22369979
6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
CID 22370022

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide (CID 70215828) is N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(OCc3ccc(CN(C)C)o3)cc2[nH]1.
What is the InChIKey of N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is AGWKYRXEFBMWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-24(2)9-11-4-5-12(28-11)10-27-13-6-15(20)14-8-17(23-16(14)7-13)18(26)25(3)19(21)22/h4-8,23H,9-10H2,1-3H3,(H3,21,22).
What are the key properties of N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide?
N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 403.87 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 70215828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).