acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C28H29N5O4 — CID 52993573

IUPACacetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(=O)O.COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(Cn2nnc3ccccc32)c1
InChIInChI=1S/C26H25N5O2.C2H4O2/c1-32-18-8-9-21-20(14-18)19-11-12-27-25(26(19)28-21)16-7-10-24(33-2)17(13-16)15-31-23-6-4-3-5-22(23)29-30-31;1-2(3)4/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3;1H3,(H,3,4)
InChIKeyQLCVCPOEDNKPSG-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.30
Rot. Bonds5

About acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 52993573) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Nameacetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID52993573
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Nameacetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(=O)O.COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(Cn2nnc3ccccc32)c1
InChIInChI=1S/C26H25N5O2.C2H4O2/c1-32-18-8-9-21-20(14-18)19-11-12-27-25(26(19)28-21)16-7-10-24(33-2)17(13-16)15-31-23-6-4-3-5-22(23)29-30-31;1-2(3)4/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3;1H3,(H,3,4)
InChIKeyQLCVCPOEDNKPSG-UHFFFAOYSA-N
XLogP4.30
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
(1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426974
N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide
CID 163128218
2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
CID 5296118
acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993553
acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993541
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426984
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3716959
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
acetic acid;1-(2-chlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993549
N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine
CID 163132941

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 52993573) is acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CC(=O)O.COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(Cn2nnc3ccccc32)c1.
What is the InChIKey of acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is QLCVCPOEDNKPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2.C2H4O2/c1-32-18-8-9-21-20(14-18)19-11-12-27-25(26(19)28-21)16-7-10-24(33-2)17(13-16)15-31-23-6-4-3-5-22(23)29-30-31;1-2(3)4/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 499.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 52993573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).