methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate

C26H35N3O3 — CID 22570317

IUPACmethyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate
SMILESCCCCCCC(Cc1cc2cc(OCCCNc3ccccn3)ccc2[nH]1)C(=O)OC
InChIInChI=1S/C26H35N3O3/c1-3-4-5-6-10-20(26(30)31-2)17-22-18-21-19-23(12-13-24(21)29-22)32-16-9-15-28-25-11-7-8-14-27-25/h7-8,11-14,18-20,29H,3-6,9-10,15-17H2,1-2H3,(H,27,28)
InChIKeyRDSHSSVNXQWXHX-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.75
Rot. Bonds14

About methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate

methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate (PubChem CID 22570317) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate
PubChem CID22570317
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Namemethyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate
SMILESCCCCCCC(Cc1cc2cc(OCCCNc3ccccn3)ccc2[nH]1)C(=O)OC
InChIInChI=1S/C26H35N3O3/c1-3-4-5-6-10-20(26(30)31-2)17-22-18-21-19-23(12-13-24(21)29-22)32-16-9-15-28-25-11-7-8-14-27-25/h7-8,11-14,18-20,29H,3-6,9-10,15-17H2,1-2H3,(H,27,28)
InChIKeyRDSHSSVNXQWXHX-UHFFFAOYSA-N
XLogP5.75
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate with MolForge

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Related Compounds

3-[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]propanoic acid
CID 22570254
azane;3-[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]propanoic acid
CID 66819216
methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 22570321
methyl 2-amino-3-(5-methoxy-1H-indol-2-yl)propanoate
CID 68805241
N-(3-butoxypropyl)pyridin-2-amine
CID 115569614
(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 122522413
N-butylpyridin-2-amine
CID 14322668
3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 142045132
N-[4-(3-tributylstannylphenoxy)butyl]pyridin-2-amine
CID 22602741
methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 158690897
methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate
CID 42632602
3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 22714470

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate?
The IUPAC name of methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate (CID 22570317) is methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate.
What is the SMILES notation for methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate?
The canonical SMILES for methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate is CCCCCCC(Cc1cc2cc(OCCCNc3ccccn3)ccc2[nH]1)C(=O)OC.
What is the InChIKey of methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate?
The InChIKey is RDSHSSVNXQWXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-3-4-5-6-10-20(26(30)31-2)17-22-18-21-19-23(12-13-24(21)29-22)32-16-9-15-28-25-11-7-8-14-27-25/h7-8,11-14,18-20,29H,3-6,9-10,15-17H2,1-2H3,(H,27,28).
What are the key properties of methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate?
methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate has a molecular weight of 437.58 g/mol, XLogP of 5.75, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate is sourced from PubChem (CID 22570317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).