3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine

C27H34F2N4O3 — CID 134199578

IUPAC3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine
SMILESCOc1cc(OCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIInChI=1S/C27H34F2N4O3/c1-18-12-20-19-6-3-4-7-22(19)32-25(20)26(33(18)15-27(29)16-35-17-27)21-14-31-24(13-23(21)34-2)36-11-10-30-9-5-8-28/h3-4,6-7,13-14,18,26,30,32H,5,8-12,15-17H2,1-2H3/t18-,26-/m1/s1
InChIKeyBIZMOBPBOCNBHF-WXTAPIANSA-N
MW500.59 g/mol
LogP3.97
Rot. Bonds11

About 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine

3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine (PubChem CID 134199578) has the molecular formula C27H34F2N4O3 and a molecular weight of 500.59 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine
PubChem CID134199578
Molecular FormulaC27H34F2N4O3
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Name3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine
SMILESCOc1cc(OCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIInChI=1S/C27H34F2N4O3/c1-18-12-20-19-6-3-4-7-22(19)32-25(20)26(33(18)15-27(29)16-35-17-27)21-14-31-24(13-23(21)34-2)36-11-10-30-9-5-8-28/h3-4,6-7,13-14,18,26,30,32H,5,8-12,15-17H2,1-2H3/t18-,26-/m1/s1
InChIKeyBIZMOBPBOCNBHF-WXTAPIANSA-N
XLogP3.97
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

Palazestrant
CID 135351887
(1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
CID 121410578
(2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid
CID 135343717
(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
CID 6914613
(1S)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-YL-[1,7]naphtyridin-5-yloxy)-ehylamine
CID 6914614
3-Butoxy-9H-beta-carboline
CID 4713436
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole
CID 9800737
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
3-[(2R)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10150362
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(pyridin-4-yl)quinoline
CID 10150682
3-[(2S)-2-amino-3-({6-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10194362
3-[(2S)-2-amino-3-({5-[2-(pyridin-4-yl)ethynyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10237197

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine (CID 134199578) is 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine is COc1cc(OCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1.
What is the InChIKey of 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine?
The InChIKey is BIZMOBPBOCNBHF-WXTAPIANSA-N. The full InChI is InChI=1S/C27H34F2N4O3/c1-18-12-20-19-6-3-4-7-22(19)32-25(20)26(33(18)15-27(29)16-35-17-27)21-14-31-24(13-23(21)34-2)36-11-10-30-9-5-8-28/h3-4,6-7,13-14,18,26,30,32H,5,8-12,15-17H2,1-2H3/t18-,26-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine?
3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine has a molecular weight of 500.59 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]oxy]ethyl]propan-1-amine is sourced from PubChem (CID 134199578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).