2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane

C31H41Cl2N5O2 — CID 144877574

IUPAC2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane
SMILESCC.CN(N)/C(=C(\N)Cl)c1cnc2c3cc(Cl)c(C(C)(C)O)cc3n(CC3CCOCC3)c2c1.c1ccccc1
InChIInChI=1S/C23H29Cl2N5O2.C6H6.C2H6/c1-23(2,31)16-10-18-15(9-17(16)24)20-19(30(18)12-13-4-6-32-7-5-13)8-14(11-28-20)21(22(25)26)29(3)27;1-2-4-6-5-3-1;1-2/h8-11,13,31H,4-7,12,26-27H2,1-3H3;1-6H;1-2H3/b22-21-;;
InChIKeyVQRAVDCXZVEDNM-RKFQPGFBSA-N
MW586.61 g/mol
LogP6.84
Rot. Bonds5

About 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane

2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane (PubChem CID 144877574) has the molecular formula C31H41Cl2N5O2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane.

Molecular Properties

Compound Name2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane
PubChem CID144877574
Molecular FormulaC31H41Cl2N5O2
Molecular Weight586.61 g/mol
Exact Mass585.26
IUPAC Name2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane
SMILESCC.CN(N)/C(=C(\N)Cl)c1cnc2c3cc(Cl)c(C(C)(C)O)cc3n(CC3CCOCC3)c2c1.c1ccccc1
InChIInChI=1S/C23H29Cl2N5O2.C6H6.C2H6/c1-23(2,31)16-10-18-15(9-17(16)24)20-19(30(18)12-13-4-6-32-7-5-13)8-14(11-28-20)21(22(25)26)29(3)27;1-2-4-6-5-3-1;1-2/h8-11,13,31H,4-7,12,26-27H2,1-3H3;1-6H;1-2H3/b22-21-;;
InChIKeyVQRAVDCXZVEDNM-RKFQPGFBSA-N
XLogP6.84
TPSA102.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane?
The IUPAC name of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane (CID 144877574) is 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane.
What is the SMILES notation for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane?
The canonical SMILES for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane is CC.CN(N)/C(=C(\N)Cl)c1cnc2c3cc(Cl)c(C(C)(C)O)cc3n(CC3CCOCC3)c2c1.c1ccccc1.
What is the InChIKey of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane?
The InChIKey is VQRAVDCXZVEDNM-RKFQPGFBSA-N. The full InChI is InChI=1S/C23H29Cl2N5O2.C6H6.C2H6/c1-23(2,31)16-10-18-15(9-17(16)24)20-19(30(18)12-13-4-6-32-7-5-13)8-14(11-28-20)21(22(25)26)29(3)27;1-2-4-6-5-3-1;1-2/h8-11,13,31H,4-7,12,26-27H2,1-3H3;1-6H;1-2H3/b22-21-;;.
What are the key properties of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane?
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane has a molecular weight of 586.61 g/mol, XLogP of 6.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane is sourced from PubChem (CID 144877574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).