6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

C18H18ClN5O2 — CID 70216318

IUPAC6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)cc(OCc3cccc(N)c3)cc2[nH]1
InChIInChI=1S/C18H18ClN5O2/c1-22-18(21)24-17(25)16-8-13-14(19)6-12(7-15(13)23-16)26-9-10-3-2-4-11(20)5-10/h2-8,23H,9,20H2,1H3,(H3,21,22,24,25)
InChIKeyPTMGCKSWCJGTPV-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.66
Rot. Bonds4

About 6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 70216318) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID70216318
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)cc(OCc3cccc(N)c3)cc2[nH]1
InChIInChI=1S/C18H18ClN5O2/c1-22-18(21)24-17(25)16-8-13-14(19)6-12(7-15(13)23-16)26-9-10-3-2-4-11(20)5-10/h2-8,23H,9,20H2,1H3,(H3,21,22,24,25)
InChIKeyPTMGCKSWCJGTPV-UHFFFAOYSA-N
XLogP2.66
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.66
H-Bond Donors ≤ 54
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

6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70217817
6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215578
6-[(2-amino-4-pyridinyl)oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215071
N-(N'-methylcarbamimidoyl)-6-phenylmethoxy-1H-indole-2-carboxamide;hydrochloride
CID 70214874
7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 70214864
5-amino-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215186
7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213649
2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride
CID 70216301
N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 22097779
N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide
CID 70216647
7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 67645541
4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride
CID 70214924

Frequently Asked Questions

What is the IUPAC name of 6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 70216318) is 6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(Cl)cc(OCc3cccc(N)c3)cc2[nH]1.
What is the InChIKey of 6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is PTMGCKSWCJGTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-22-18(21)24-17(25)16-8-13-14(19)6-12(7-15(13)23-16)26-9-10-3-2-4-11(20)5-10/h2-8,23H,9,20H2,1H3,(H3,21,22,24,25).
What are the key properties of 6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 371.83 g/mol, XLogP of 2.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70216318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).