N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide

C30H37N7O — CID 45141819

IUPACN'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide
SMILESCN(C)CC/N=C(\N)c1ccc(Oc2ccc(-c3cc4ccc(/C(N)=N/CCN(C)C)cc4[nH]3)cc2)cc1
InChIInChI=1S/C30H37N7O/c1-36(2)17-15-33-29(31)22-9-13-26(14-10-22)38-25-11-7-21(8-12-25)27-19-23-5-6-24(20-28(23)35-27)30(32)34-16-18-37(3)4/h5-14,19-20,35H,15-18H2,1-4H3,(H2,31,33)(H2,32,34)
InChIKeyVONBUAGYAZLFEO-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.16
Rot. Bonds11

About N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide

N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide (PubChem CID 45141819) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide
PubChem CID45141819
Molecular FormulaC30H37N7O
Molecular Weight511.67 g/mol
Exact Mass511.31
IUPAC NameN'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide
SMILESCN(C)CC/N=C(\N)c1ccc(Oc2ccc(-c3cc4ccc(/C(N)=N/CCN(C)C)cc4[nH]3)cc2)cc1
InChIInChI=1S/C30H37N7O/c1-36(2)17-15-33-29(31)22-9-13-26(14-10-22)38-25-11-7-21(8-12-25)27-19-23-5-6-24(20-28(23)35-27)30(32)34-16-18-37(3)4/h5-14,19-20,35H,15-18H2,1-4H3,(H2,31,33)(H2,32,34)
InChIKeyVONBUAGYAZLFEO-UHFFFAOYSA-N
XLogP4.16
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide?
The IUPAC name of N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide (CID 45141819) is N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide.
What is the SMILES notation for N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide?
The canonical SMILES for N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide is CN(C)CC/N=C(\N)c1ccc(Oc2ccc(-c3cc4ccc(/C(N)=N/CCN(C)C)cc4[nH]3)cc2)cc1.
What is the InChIKey of N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide?
The InChIKey is VONBUAGYAZLFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c1-36(2)17-15-33-29(31)22-9-13-26(14-10-22)38-25-11-7-21(8-12-25)27-19-23-5-6-24(20-28(23)35-27)30(32)34-16-18-37(3)4/h5-14,19-20,35H,15-18H2,1-4H3,(H2,31,33)(H2,32,34).
What are the key properties of N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide?
N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide has a molecular weight of 511.67 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)ethyl]-2-[4-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenoxy]phenyl]-1H-indole-6-carboximidamide is sourced from PubChem (CID 45141819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).