6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide

C32H40N6O2 — CID 156770625

IUPAC6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide
SMILESCN(C)CCCOc1ccc2c(Cn3c(C(N)=O)cc4ccc(/C(N)=N/C5CCC(N)CC5)cc43)cccc2c1
InChIInChI=1S/C32H40N6O2/c1-37(2)15-4-16-40-27-13-14-28-21(17-27)5-3-6-24(28)20-38-29-19-23(8-7-22(29)18-30(38)32(35)39)31(34)36-26-11-9-25(33)10-12-26/h3,5-8,13-14,17-19,25-26H,4,9-12,15-16,20,33H2,1-2H3,(H2,34,36)(H2,35,39)
InChIKeyIDXMZGUKVWPSQF-UHFFFAOYSA-N
MW540.71 g/mol
LogP4.25
Rot. Bonds10

About 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide

6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide (PubChem CID 156770625) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide
PubChem CID156770625
Molecular FormulaC32H40N6O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC Name6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide
SMILESCN(C)CCCOc1ccc2c(Cn3c(C(N)=O)cc4ccc(/C(N)=N/C5CCC(N)CC5)cc43)cccc2c1
InChIInChI=1S/C32H40N6O2/c1-37(2)15-4-16-40-27-13-14-28-21(17-27)5-3-6-24(28)20-38-29-19-23(8-7-22(29)18-30(38)32(35)39)31(34)36-26-11-9-25(33)10-12-26/h3,5-8,13-14,17-19,25-26H,4,9-12,15-16,20,33H2,1-2H3,(H2,34,36)(H2,35,39)
InChIKeyIDXMZGUKVWPSQF-UHFFFAOYSA-N
XLogP4.25
TPSA124.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium
CID 446978
Cep-6331
CID 9823787
5-(benzyloxy)-N,1-bis[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxamide
CID 10907552
1H-Indole-2-carboxamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071647
20-(Propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971430
3-(3-Hydroxypropyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971433
1-(7-Carbamimidoyl-naphthalen-2-ylmethyl)-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-1H-indole-2-carboxylic acid ethyl ester
CID 44385092
N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1-propan-2-ylindole-2-carboxamide
CID 162658389
2,2,2-trifluoroacetic acid; 5-(benzyloxy)-1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 11814240
12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one
CID 25203955
2-({1-(7-Carbamimidoyl-naphthalen-2-ylmethyl)-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-1H-indole-2-carbonyl}-amino)-succinic acid
CID 44385090
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-N,N-dimethylindole-2-carboxamide
CID 44385091

Frequently Asked Questions

What is the IUPAC name of 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide?
The IUPAC name of 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide (CID 156770625) is 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide.
What is the SMILES notation for 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide?
The canonical SMILES for 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide is CN(C)CCCOc1ccc2c(Cn3c(C(N)=O)cc4ccc(/C(N)=N/C5CCC(N)CC5)cc43)cccc2c1.
What is the InChIKey of 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide?
The InChIKey is IDXMZGUKVWPSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-37(2)15-4-16-40-27-13-14-28-21(17-27)5-3-6-24(28)20-38-29-19-23(8-7-22(29)18-30(38)32(35)39)31(34)36-26-11-9-25(33)10-12-26/h3,5-8,13-14,17-19,25-26H,4,9-12,15-16,20,33H2,1-2H3,(H2,34,36)(H2,35,39).
What are the key properties of 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide?
6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide has a molecular weight of 540.71 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide is sourced from PubChem (CID 156770625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).