N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine

C29H48Cl2N6O3 — CID 172579954

About N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine

N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine (PubChem CID 172579954) has the molecular formula C29H48Cl2N6O3 and a molecular weight of 599.65 g/mol. Its IUPAC name is N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine.

Molecular Properties

• Compound Name: N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine
• PubChem CID: 172579954
• Molecular Formula: C29H48Cl2N6O3
• Molecular Weight: 599.65 g/mol
• Exact Mass: 598.32
• IUPAC Name: N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine
• SMILES: CC.CCCCCCCCN.NC(/C=C\NCCNC=O)c1cc(Cl)c(Cl)c2[nH]c3c(c12)CN(C(=O)CO)CC3
• InChI: InChI=1S/C19H23Cl2N5O3.C8H19N.C2H6/c20-13-7-11(14(22)1-3-23-4-5-24-10-28)17-12-8-26(16(29)9-27)6-2-15(12)25-19(17)18(13)21;1-2-3-4-5-6-7-8-9;1-2/h1,3,7,10,14,23,25,27H,2,4-6,8-9,22H2,(H,24,28);2-9H2,1H3;1-2H3/b3-1-
• InChIKey: TWOQQJPHCFCXDZ-KUGGNXEISA-N
• XLogP: 4.53
• TPSA: 149.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine?

The IUPAC name of N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine (CID 172579954) is N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine.

What is the SMILES notation for N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine?

The canonical SMILES for N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine is CC.CCCCCCCCN.NC(/C=C\NCCNC=O)c1cc(Cl)c(Cl)c2[nH]c3c(c12)CN(C(=O)CO)CC3.

What is the InChIKey of N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine?

The InChIKey is TWOQQJPHCFCXDZ-KUGGNXEISA-N. The full InChI is InChI=1S/C19H23Cl2N5O3.C8H19N.C2H6/c20-13-7-11(14(22)1-3-23-4-5-24-10-28)17-12-8-26(16(29)9-27)6-2-15(12)25-19(17)18(13)21;1-2-3-4-5-6-7-8-9;1-2/h1,3,7,10,14,23,25,27H,2,4-6,8-9,22H2,(H,24,28);2-9H2,1H3;1-2H3/b3-1-;;.

What are the key properties of N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine?

N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine has a molecular weight of 599.65 g/mol, XLogP of 4.53, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine is sourced from PubChem (CID 172579954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).