N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine

C25H32F3N5O — CID 134199651

IUPACN'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
SMILESCOc1nc(NCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C25H32F3N5O/c1-16-14-19-17-6-3-4-7-20(17)31-23(19)24(33(16)15-21(27)28)18-8-9-22(32-25(18)34-2)30-13-12-29-11-5-10-26/h3-4,6-9,16,21,24,29,31H,5,10-15H2,1-2H3,(H,30,32)/t16-,24-/m1/s1
InChIKeyOUOUDBYEZKAXBE-VOIUYBSRSA-N
MW475.56 g/mol
LogP4.53
Rot. Bonds11

About N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine

N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine (PubChem CID 134199651) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
PubChem CID134199651
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC NameN'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
SMILESCOc1nc(NCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C25H32F3N5O/c1-16-14-19-17-6-3-4-7-20(17)31-23(19)24(33(16)15-21(27)28)18-8-9-22(32-25(18)34-2)30-13-12-29-11-5-10-26/h3-4,6-9,16,21,24,29,31H,5,10-15H2,1-2H3,(H,30,32)/t16-,24-/m1/s1
InChIKeyOUOUDBYEZKAXBE-VOIUYBSRSA-N
XLogP4.53
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-ethylpyridin-2-amine
CID 23646992
4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-methylpyridin-2-amine
CID 23646991
9-methoxy-4-(piperidin-1-yl)-5H-pyrimido[5,4-b]indole
CID 663380
N',N'-diethyl-N-(8-methoxy-4-methyl-5H-pyrido[4,3-b]indol-1-yl)propane-1,3-diamine
CID 197233
6-(4-Methoxy-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10642181
5-Methoxy-3-{4-[2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-1H-indole
CID 10788182
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-8-methoxy-5H-pyrimido[5,4-b]indole
CID 11350733
N'-(2-methoxy-11H-indolo[3,2-c]quinolin-6-yl)propane-1,3-diamine
CID 90670034
N'-(2-methoxy-5-methyl-indolo[2,3-b]quinolin-11-yl)propane-1,3-diamine
CID 136244912
4-[(2-methoxy-5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]butan-1-amine
CID 136266067
2-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 117770823
US10149839, Example 65
CID 134199594

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The IUPAC name of N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine (CID 134199651) is N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine is COc1nc(NCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The InChIKey is OUOUDBYEZKAXBE-VOIUYBSRSA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-16-14-19-17-6-3-4-7-20(17)31-23(19)24(33(16)15-21(27)28)18-8-9-22(32-25(18)34-2)30-13-12-29-11-5-10-26/h3-4,6-9,16,21,24,29,31H,5,10-15H2,1-2H3,(H,30,32)/t16-,24-/m1/s1.
What are the key properties of N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine has a molecular weight of 475.56 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine is sourced from PubChem (CID 134199651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).