2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate

C29H33N3O3 — CID 10367509

IUPAC2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)Nc1ccccc1
InChIInChI=1S/C29H33N3O3/c1-29(27(33)31-23-7-3-2-4-8-23,16-22-17-30-25-10-6-5-9-24(22)25)32-28(34)35-26-20-12-18-11-19(14-20)15-21(26)13-18/h2-10,17-21,26,30H,11-16H2,1H3,(H,31,33)(H,32,34)
InChIKeyWINOYNIKWSTXQD-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.66
Rot. Bonds6

About 2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate

2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 10367509) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID10367509
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)Nc1ccccc1
InChIInChI=1S/C29H33N3O3/c1-29(27(33)31-23-7-3-2-4-8-23,16-22-17-30-25-10-6-5-9-24(22)25)32-28(34)35-26-20-12-18-11-19(14-20)15-21(26)13-18/h2-10,17-21,26,30H,11-16H2,1H3,(H,31,33)(H,32,34)
InChIKeyWINOYNIKWSTXQD-UHFFFAOYSA-N
XLogP5.66
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Ci-988
CID 108187
PD 136450
CID 6439414
PD-170292
CID 44269000
PD-135666
CID 9850711
PD-140548
CID 9915756
CI-1015
CID 9827037
PD-135118
CID 14802520
(3S)-3-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-fluorophenyl)butanoic acid
CID 9916170
3-{2-[2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-3-phenyl-propylcarbamoyl}-acrylic acid
CID 14802525
Fmoc-Trp-D-Phe-ol
CID 42632248
Xenortide B
CID 24900169
Trp-Phe
CID 4427709

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate (CID 10367509) is 2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate is CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)Nc1ccccc1.
What is the InChIKey of 2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is WINOYNIKWSTXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-29(27(33)31-23-7-3-2-4-8-23,16-22-17-30-25-10-6-5-9-24(22)25)32-28(34)35-26-20-12-18-11-19(14-20)15-21(26)13-18/h2-10,17-21,26,30H,11-16H2,1H3,(H,31,33)(H,32,34).
What are the key properties of 2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate?
2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 471.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl N-[1-anilino-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10367509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).