2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride

C28H30ClN3O4 — CID 21425561

IUPAC2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride
SMILESCC(Cc1c[nH]c2ccccc12)NC1CCc2c(ccc(OCc3ccccc3)c2[N+](=O)[O-])C1O.Cl
InChIInChI=1S/C28H29N3O4.ClH/c1-18(15-20-16-29-24-10-6-5-9-21(20)24)30-25-13-11-22-23(28(25)32)12-14-26(27(22)31(33)34)35-17-19-7-3-2-4-8-19;/h2-10,12,14,16,18,25,28-30,32H,11,13,15,17H2,1H3;1H
InChIKeyKOFHOYUJSIDSKT-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.65
Rot. Bonds8

About 2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride

2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride (PubChem CID 21425561) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride
PubChem CID21425561
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride
SMILESCC(Cc1c[nH]c2ccccc12)NC1CCc2c(ccc(OCc3ccccc3)c2[N+](=O)[O-])C1O.Cl
InChIInChI=1S/C28H29N3O4.ClH/c1-18(15-20-16-29-24-10-6-5-9-21(20)24)30-25-13-11-22-23(28(25)32)12-14-26(27(22)31(33)34)35-17-19-7-3-2-4-8-19;/h2-10,12,14,16,18,25,28-30,32H,11,13,15,17H2,1H3;1H
InChIKeyKOFHOYUJSIDSKT-UHFFFAOYSA-N
XLogP5.65
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]cyclopropanamine
CID 95732551
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
2-(cyclopentylamino)-5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13274742
3-(2-nitropropyl)-7-phenylmethoxy-1H-indole
CID 11461053
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride
CID 21425625
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride
CID 172802479
3-(2-nitropropyl)-5-phenylmethoxy-1H-indole
CID 14083171
(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 69426258
2-(1H-indol-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17294634
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 51987484
(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987884

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride?
The IUPAC name of 2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride (CID 21425561) is 2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride.
What is the SMILES notation for 2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride?
The canonical SMILES for 2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride is CC(Cc1c[nH]c2ccccc12)NC1CCc2c(ccc(OCc3ccccc3)c2[N+](=O)[O-])C1O.Cl.
What is the InChIKey of 2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride?
The InChIKey is KOFHOYUJSIDSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4.ClH/c1-18(15-20-16-29-24-10-6-5-9-21(20)24)30-25-13-11-22-23(28(25)32)12-14-26(27(22)31(33)34)35-17-19-7-3-2-4-8-19;/h2-10,12,14,16,18,25,28-30,32H,11,13,15,17H2,1H3;1H.
What are the key properties of 2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride?
2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride has a molecular weight of 508.02 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride is sourced from PubChem (CID 21425561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).