N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine

C29H31N7 — CID 91827667

IUPACN'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine
SMILESCN(CCNCc1nccc2c1[nH]c1ccccc12)CCNCc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C29H31N7/c1-36(16-14-30-18-26-28-22(10-12-32-26)20-6-2-4-8-24(20)34-28)17-15-31-19-27-29-23(11-13-33-27)21-7-3-5-9-25(21)35-29/h2-13,30-31,34-35H,14-19H2,1H3
InChIKeyFFHZLKHCNFBTRZ-UHFFFAOYSA-N
MW477.62 g/mol
LogP4.56
Rot. Bonds10

About N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine

N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine (PubChem CID 91827667) has the molecular formula C29H31N7 and a molecular weight of 477.62 g/mol. Its IUPAC name is N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine
PubChem CID91827667
Molecular FormulaC29H31N7
Molecular Weight477.62 g/mol
Exact Mass477.26
IUPAC NameN'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine
SMILESCN(CCNCc1nccc2c1[nH]c1ccccc12)CCNCc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C29H31N7/c1-36(16-14-30-18-26-28-22(10-12-32-26)20-6-2-4-8-24(20)34-28)17-15-31-19-27-29-23(11-13-33-27)21-7-3-5-9-25(21)35-29/h2-13,30-31,34-35H,14-19H2,1H3
InChIKeyFFHZLKHCNFBTRZ-UHFFFAOYSA-N
XLogP4.56
TPSA84.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine (CID 91827667) is N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine is CN(CCNCc1nccc2c1[nH]c1ccccc12)CCNCc1nccc2c1[nH]c1ccccc12.
What is the InChIKey of N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine?
The InChIKey is FFHZLKHCNFBTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7/c1-36(16-14-30-18-26-28-22(10-12-32-26)20-6-2-4-8-24(20)34-28)17-15-31-19-27-29-23(11-13-33-27)21-7-3-5-9-25(21)35-29/h2-13,30-31,34-35H,14-19H2,1H3.
What are the key properties of N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine?
N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine has a molecular weight of 477.62 g/mol, XLogP of 4.56, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 91827667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).