N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide

C28H28ClN5O2 — CID 123212559

IUPACN-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide
SMILESCOc1ccc(N(C=O)c2ccncc2N(C)Cc2cc3cc(Cl)ccc3n2CCCC#N)c(C)c1
InChIInChI=1S/C28H28ClN5O2/c1-20-14-24(36-3)7-9-25(20)34(19-35)27-10-12-31-17-28(27)32(2)18-23-16-21-15-22(29)6-8-26(21)33(23)13-5-4-11-30/h6-10,12,14-17,19H,4-5,13,18H2,1-3H3
InChIKeyKDOJYHQVYQVVOI-UHFFFAOYSA-N
MW502.02 g/mol
LogP6.24
Rot. Bonds10

About N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide

N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide (PubChem CID 123212559) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide
PubChem CID123212559
Molecular FormulaC28H28ClN5O2
Molecular Weight502.02 g/mol
Exact Mass501.19
IUPAC NameN-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide
SMILESCOc1ccc(N(C=O)c2ccncc2N(C)Cc2cc3cc(Cl)ccc3n2CCCC#N)c(C)c1
InChIInChI=1S/C28H28ClN5O2/c1-20-14-24(36-3)7-9-25(20)34(19-35)27-10-12-31-17-28(27)32(2)18-23-16-21-15-22(29)6-8-26(21)33(23)13-5-4-11-30/h6-10,12,14-17,19H,4-5,13,18H2,1-3H3
InChIKeyKDOJYHQVYQVVOI-UHFFFAOYSA-N
XLogP6.24
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.02
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide?
The IUPAC name of N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide (CID 123212559) is N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide.
What is the SMILES notation for N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide?
The canonical SMILES for N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide is COc1ccc(N(C=O)c2ccncc2N(C)Cc2cc3cc(Cl)ccc3n2CCCC#N)c(C)c1.
What is the InChIKey of N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide?
The InChIKey is KDOJYHQVYQVVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c1-20-14-24(36-3)7-9-25(20)34(19-35)27-10-12-31-17-28(27)32(2)18-23-16-21-15-22(29)6-8-26(21)33(23)13-5-4-11-30/h6-10,12,14-17,19H,4-5,13,18H2,1-3H3.
What are the key properties of N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide?
N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide has a molecular weight of 502.02 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl-methylamino]-4-pyridinyl]-N-(4-methoxy-2-methylphenyl)formamide is sourced from PubChem (CID 123212559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).