2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide

C27H38Cl2N6O3 — CID 172579979

IUPAC2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide
SMILESNCCCCCCCCCNC(=O)C/N=C/C=C(\N)c1cc(Cl)c(Cl)c2[nH]c3c(c12)CN(C(=O)CO)CC3
InChIInChI=1S/C27H38Cl2N6O3/c28-20-14-18(25-19-16-35(24(38)17-36)13-9-22(19)34-27(25)26(20)29)21(31)8-12-32-15-23(37)33-11-7-5-3-1-2-4-6-10-30/h8,12,14,34,36H,1-7,9-11,13,15-17,30-31H2,(H,33,37)/b21-8-,32-12+
InChIKeyHDPHRHVMXARGPD-JGICCTBTSA-N
MW565.55 g/mol
LogP3.53
Rot. Bonds14

About 2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide

2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide (PubChem CID 172579979) has the molecular formula C27H38Cl2N6O3 and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide.

Molecular Properties

Compound Name2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide
PubChem CID172579979
Molecular FormulaC27H38Cl2N6O3
Molecular Weight565.55 g/mol
Exact Mass564.24
IUPAC Name2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide
SMILESNCCCCCCCCCNC(=O)C/N=C/C=C(\N)c1cc(Cl)c(Cl)c2[nH]c3c(c12)CN(C(=O)CO)CC3
InChIInChI=1S/C27H38Cl2N6O3/c28-20-14-18(25-19-16-35(24(38)17-36)13-9-22(19)34-27(25)26(20)29)21(31)8-12-32-15-23(37)33-11-7-5-3-1-2-4-6-10-30/h8,12,14,34,36H,1-7,9-11,13,15-17,30-31H2,(H,33,37)/b21-8-,32-12+
InChIKeyHDPHRHVMXARGPD-JGICCTBTSA-N
XLogP3.53
TPSA149.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide?
The IUPAC name of 2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide (CID 172579979) is 2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide.
What is the SMILES notation for 2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide?
The canonical SMILES for 2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide is NCCCCCCCCCNC(=O)C/N=C/C=C(\N)c1cc(Cl)c(Cl)c2[nH]c3c(c12)CN(C(=O)CO)CC3.
What is the InChIKey of 2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide?
The InChIKey is HDPHRHVMXARGPD-JGICCTBTSA-N. The full InChI is InChI=1S/C27H38Cl2N6O3/c28-20-14-18(25-19-16-35(24(38)17-36)13-9-22(19)34-27(25)26(20)29)21(31)8-12-32-15-23(37)33-11-7-5-3-1-2-4-6-10-30/h8,12,14,34,36H,1-7,9-11,13,15-17,30-31H2,(H,33,37)/b21-8-,32-12+.
What are the key properties of 2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide?
2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide has a molecular weight of 565.55 g/mol, XLogP of 3.53, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide is sourced from PubChem (CID 172579979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).